1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one

C58H61IN20O12 — CID 158125838

IUPAC1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)noc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H17N5O3.C15H17N5O3.C14H15N5O3.C13H12IN5O3/c1-10-5-3-4-6-13(10)23-9-12-14(11-7-8-11)17-24-15(12)21-16(22)20(2)18-19-21;1-4-12-11(9-22-13-8-6-5-7-10(13)2)14(23-16-12)20-15(21)19(3)17-18-20;1-9-6-4-5-7-12(9)21-8-11-10(2)15-22-13(11)19-14(20)18(3)16-17-19;1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6,11H,7-9H2,1-2H3;5-8H,4,9H2,1-3H3;4-7H,8H2,1-3H3;3-6H,7H2,1-2H3/i3T;5T;4T;3T
InChIKeyFSDUNSHFVCSXAV-AVJLAINKSA-N
MW1365.19 g/mol
LogP5.72
Rot. Bonds18

About 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one

1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one (PubChem CID 158125838) has the molecular formula C58H61IN20O12 and a molecular weight of 1365.19 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one
PubChem CID158125838
Molecular FormulaC58H61IN20O12
Molecular Weight1365.19 g/mol
Exact Mass1364.42
IUPAC Name1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)noc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H17N5O3.C15H17N5O3.C14H15N5O3.C13H12IN5O3/c1-10-5-3-4-6-13(10)23-9-12-14(11-7-8-11)17-24-15(12)21-16(22)20(2)18-19-21;1-4-12-11(9-22-13-8-6-5-7-10(13)2)14(23-16-12)20-15(21)19(3)17-18-20;1-9-6-4-5-7-12(9)21-8-11-10(2)15-22-13(11)19-14(20)18(3)16-17-19;1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6,11H,7-9H2,1-2H3;5-8H,4,9H2,1-3H3;4-7H,8H2,1-3H3;3-6H,7H2,1-2H3/i3T;5T;4T;3T
InChIKeyFSDUNSHFVCSXAV-AVJLAINKSA-N
XLogP5.72
TPSA351.88 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.19
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one with MolForge

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Related Compounds

1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one
CID 160732495
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[5-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-[5-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-[5-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-methyl-4-[5-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]tetrazol-5-one
CID 158705386
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740717
1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one (CID 158125838) is 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one is [3H]c1ccc(OCc2c(C)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)noc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)noc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one?
The InChIKey is FSDUNSHFVCSXAV-AVJLAINKSA-N. The full InChI is InChI=1S/C16H17N5O3.C15H17N5O3.C14H15N5O3.C13H12IN5O3/c1-10-5-3-4-6-13(10)23-9-12-14(11-7-8-11)17-24-15(12)21-16(22)20(2)18-19-21;1-4-12-11(9-22-13-8-6-5-7-10(13)2)14(23-16-12)20-15(21)19(3)17-18-20;1-9-6-4-5-7-12(9)21-8-11-10(2)15-22-13(11)19-14(20)18(3)16-17-19;1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6,11H,7-9H2,1-2H3;5-8H,4,9H2,1-3H3;4-7H,8H2,1-3H3;3-6H,7H2,1-2H3/i3T;5T;4T;3T.
What are the key properties of 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one?
1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one has a molecular weight of 1365.19 g/mol, XLogP of 5.72, 18 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one is sourced from PubChem (CID 158125838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).