5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C19H17ClN6O2 — CID 155512860

IUPAC5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2cc(Cl)ccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17ClN6O2/c20-12-6-7-13-14(9-12)21-10-15(18(27)22-13)23-19(28)17-24-16(25-26-17)8-11-4-2-1-3-5-11/h1-7,9,15,21H,8,10H2,(H,22,27)(H,23,28)(H,24,25,26)/t15-/m0/s1
InChIKeyJUBDUCFQSMDZLV-HNNXBMFYSA-N
MW396.84 g/mol
LogP2.21
Rot. Bonds4

About 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155512860) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155512860
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2cc(Cl)ccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17ClN6O2/c20-12-6-7-13-14(9-12)21-10-15(18(27)22-13)23-19(28)17-24-16(25-26-17)8-11-4-2-1-3-5-11/h1-7,9,15,21H,8,10H2,(H,22,27)(H,23,28)(H,24,25,26)/t15-/m0/s1
InChIKeyJUBDUCFQSMDZLV-HNNXBMFYSA-N
XLogP2.21
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557066
5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 135314480
N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 142416011
US11718612, Example 9
CID 156138078
US11718612, Example 21
CID 156146557
5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130298998
US11718612, Example 24
CID 156146660
N-(4-chlorophenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168665
N-(3-chlorophenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168677
N-(4-Chlorophenyl)-2-{3-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-YL}acetamide
CID 53168985
5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557054

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155512860) is 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CNc2cc(Cl)ccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JUBDUCFQSMDZLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c20-12-6-7-13-14(9-12)21-10-15(18(27)22-13)23-19(28)17-24-16(25-26-17)8-11-4-2-1-3-5-11/h1-7,9,15,21H,8,10H2,(H,22,27)(H,23,28)(H,24,25,26)/t15-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-7-chloro-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155512860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).