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

C21H20Cl2N4OS — CID 46550109

IUPAC2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C21H20Cl2N4OS/c1-29-14-7-9-18(23)16(12-14)21(28)24-13-6-8-17(22)15(11-13)20-26-25-19-5-3-2-4-10-27(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,24,28)
InChIKeyYLHVQYVFAFRBJA-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.95
Rot. Bonds4

About 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

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 (PubChem CID 46550109) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
PubChem CID46550109
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C21H20Cl2N4OS/c1-29-14-7-9-18(23)16(12-14)21(28)24-13-6-8-17(22)15(11-13)20-26-25-19-5-3-2-4-10-27(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,24,28)
InChIKeyYLHVQYVFAFRBJA-UHFFFAOYSA-N
XLogP5.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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]-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
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-[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]-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]-2-(cyclopropylmethylamino)acetamide
CID 119842831
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
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1.
What is the InChIKey of 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?
The InChIKey is YLHVQYVFAFRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-29-14-7-9-18(23)16(12-14)21(28)24-13-6-8-17(22)15(11-13)20-26-25-19-5-3-2-4-10-27(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 447.39 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46550109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).