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

C66H69IN20O8 — CID 158705386

IUPAC1-[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
SMILES[3H]c1ccc(OCc2c(C)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)cncc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C18H19N5O2.C17H19N5O2.C16H17N5O2.C15H14IN5O2/c1-12-5-3-4-6-17(12)25-11-15-14(13-7-8-13)9-19-10-16(15)23-18(24)22(2)20-21-23;1-4-13-9-18-10-15(22-17(23)21(3)19-20-22)14(13)11-24-16-8-6-5-7-12(16)2;1-11-6-4-5-7-15(11)23-10-13-12(2)8-17-9-14(13)21-16(22)20(3)18-19-21;1-10-5-3-4-6-14(10)23-9-11-12(16)7-17-8-13(11)21-15(22)20(2)18-19-21/h3-6,9-10,13H,7-8,11H2,1-2H3;5-10H,4,11H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3/i3T;5T;4T;3T
InChIKeyIIAXGOZFZJWNFN-AVJLAINKSA-N
MW1405.35 g/mol
LogP7.35
Rot. Bonds18

About 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

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 (PubChem CID 158705386) has the molecular formula C66H69IN20O8 and a molecular weight of 1405.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158705386
Molecular FormulaC66H69IN20O8
Molecular Weight1405.35 g/mol
Exact Mass1404.50
IUPAC Name1-[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
SMILES[3H]c1ccc(OCc2c(C)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)cncc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C18H19N5O2.C17H19N5O2.C16H17N5O2.C15H14IN5O2/c1-12-5-3-4-6-17(12)25-11-15-14(13-7-8-13)9-19-10-16(15)23-18(24)22(2)20-21-23;1-4-13-9-18-10-15(22-17(23)21(3)19-20-22)14(13)11-24-16-8-6-5-7-12(16)2;1-11-6-4-5-7-15(11)23-10-13-12(2)8-17-9-14(13)21-16(22)20(3)18-19-21;1-10-5-3-4-6-14(10)23-9-11-12(16)7-17-8-13(11)21-15(22)20(2)18-19-21/h3-6,9-10,13H,7-8,11H2,1-2H3;5-10H,4,11H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3/i3T;5T;4T;3T
InChIKeyIIAXGOZFZJWNFN-AVJLAINKSA-N
XLogP7.35
TPSA299.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.35
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
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-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
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [3H]c1ccc(OCc2c(C)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)cncc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)cncc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is IIAXGOZFZJWNFN-AVJLAINKSA-N. The full InChI is InChI=1S/C18H19N5O2.C17H19N5O2.C16H17N5O2.C15H14IN5O2/c1-12-5-3-4-6-17(12)25-11-15-14(13-7-8-13)9-19-10-16(15)23-18(24)22(2)20-21-23;1-4-13-9-18-10-15(22-17(23)21(3)19-20-22)14(13)11-24-16-8-6-5-7-12(16)2;1-11-6-4-5-7-15(11)23-10-13-12(2)8-17-9-14(13)21-16(22)20(3)18-19-21;1-10-5-3-4-6-14(10)23-9-11-12(16)7-17-8-13(11)21-15(22)20(2)18-19-21/h3-6,9-10,13H,7-8,11H2,1-2H3;5-10H,4,11H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3/i3T;5T;4T;3T.
What are the key properties of 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?
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 has a molecular weight of 1405.35 g/mol, XLogP of 7.35, 18 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158705386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).