(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C16H18N8O — CID 125161314

IUPAC(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C16H18N8O/c25-16(14-3-1-2-8-23-15(14)20-21-22-23)18-9-12-4-6-13(7-5-12)24-11-17-10-19-24/h4-7,10-11,14H,1-3,8-9H2,(H,18,25)/t14-/m0/s1
InChIKeyCYFBCBFAHSIXMY-AWEZNQCLSA-N
MW338.38 g/mol
LogP0.84
Rot. Bonds4

About (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125161314) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125161314
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C16H18N8O/c25-16(14-3-1-2-8-23-15(14)20-21-22-23)18-9-12-4-6-13(7-5-12)24-11-17-10-19-24/h4-7,10-11,14H,1-3,8-9H2,(H,18,25)/t14-/m0/s1
InChIKeyCYFBCBFAHSIXMY-AWEZNQCLSA-N
XLogP0.84
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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Related Compounds

(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125168088
(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125176421
3,3-difluoro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 136539200
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
(2S)-3-cyclohexyl-2-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 129433174
3-(hydroxymethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111443773
1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 55795782
1-(furan-2-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 72921894
2-pyrrolidin-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119866390
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
N-[4-(3-methylphenyl)butyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 155607933
(9S)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125447573

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125161314) is (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCc1ccc(-n2cncn2)cc1)[C@H]1CCCCn2nnnc21.
What is the InChIKey of (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is CYFBCBFAHSIXMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N8O/c25-16(14-3-1-2-8-23-15(14)20-21-22-23)18-9-12-4-6-13(7-5-12)24-11-17-10-19-24/h4-7,10-11,14H,1-3,8-9H2,(H,18,25)/t14-/m0/s1.
What are the key properties of (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 338.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125161314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).