N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide

C21H21ClN4OS — CID 112813271

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H21ClN4OS/c1-28-18-8-5-4-7-15(18)21(27)23-14-10-11-17(22)16(13-14)20-25-24-19-9-3-2-6-12-26(19)20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,27)
InChIKeyOCLIKYYGRHJDSY-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.30
Rot. Bonds4

About N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide (PubChem CID 112813271) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
PubChem CID112813271
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H21ClN4OS/c1-28-18-8-5-4-7-15(18)21(27)23-14-10-11-17(22)16(13-14)20-25-24-19-9-3-2-6-12-26(19)20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,27)
InChIKeyOCLIKYYGRHJDSY-UHFFFAOYSA-N
XLogP5.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzothiophene-3-carboxamide
CID 112813550
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55604100
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 36939455
N-[1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42945124
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide
CID 36947668
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide (CID 112813271) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide?
The InChIKey is OCLIKYYGRHJDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-28-18-8-5-4-7-15(18)21(27)23-14-10-11-17(22)16(13-14)20-25-24-19-9-3-2-6-12-26(19)20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,27).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide has a molecular weight of 412.95 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 112813271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).