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

C21H21ClN4O — CID 3991884

IUPAC2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-9-5-15(6-10-17)14-20(27)23-18-11-7-16(8-12-18)21-25-24-19-4-2-1-3-13-26(19)21/h5-12H,1-4,13-14H2,(H,23,27)
InChIKeyLNWGFHYOSTVQBH-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.51
Rot. Bonds4

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

2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 3991884) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID3991884
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-9-5-15(6-10-17)14-20(27)23-18-11-7-16(8-12-18)21-25-24-19-4-2-1-3-13-26(19)21/h5-12H,1-4,13-14H2,(H,23,27)
InChIKeyLNWGFHYOSTVQBH-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 3991884) is 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is LNWGFHYOSTVQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-9-5-15(6-10-17)14-20(27)23-18-11-7-16(8-12-18)21-25-24-19-4-2-1-3-13-26(19)21/h5-12H,1-4,13-14H2,(H,23,27).
What are the key properties of 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 380.88 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 3991884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).