1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one

C16H18N4O2S — CID 140740561

IUPAC1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(CC)csc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H18N4O2S/c1-4-12-10-23-15(20-16(21)19(3)17-18-20)13(12)9-22-14-8-6-5-7-11(14)2/h5-8,10H,4,9H2,1-3H3/i5T
InChIKeyMUFGYOJFZKBVBX-XHHURNKPSA-N
MW332.42 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one

1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one (PubChem CID 140740561) has the molecular formula C16H18N4O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
PubChem CID140740561
Molecular FormulaC16H18N4O2S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(CC)csc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H18N4O2S/c1-4-12-10-23-15(20-16(21)19(3)17-18-20)13(12)9-22-14-8-6-5-7-11(14)2/h5-8,10H,4,9H2,1-3H3/i5T
InChIKeyMUFGYOJFZKBVBX-XHHURNKPSA-N
XLogP2.48
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one (CID 140740561) is 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(CC)csc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one?
The InChIKey is MUFGYOJFZKBVBX-XHHURNKPSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-12-10-23-15(20-16(21)19(3)17-18-20)13(12)9-22-14-8-6-5-7-11(14)2/h5-8,10H,4,9H2,1-3H3/i5T.
What are the key properties of 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one?
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one has a molecular weight of 332.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).