2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide

C16H19ClN4O — CID 6458239

IUPAC2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC1CCCCCC1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C16H19ClN4O/c17-15-9-13(21-10-18-19-11-21)7-8-14(15)16(22)20-12-5-3-1-2-4-6-12/h7-12H,1-6H2,(H,20,22)
InChIKeyZKYGMXGRRJVZBZ-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.37
Rot. Bonds3

About 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 6458239) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID6458239
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC1CCCCCC1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C16H19ClN4O/c17-15-9-13(21-10-18-19-11-21)7-8-14(15)16(22)20-12-5-3-1-2-4-6-12/h7-12H,1-6H2,(H,20,22)
InChIKeyZKYGMXGRRJVZBZ-UHFFFAOYSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide (CID 6458239) is 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide is O=C(NC1CCCCCC1)c1ccc(-n2cnnc2)cc1Cl.
What is the InChIKey of 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ZKYGMXGRRJVZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-15-9-13(21-10-18-19-11-21)7-8-14(15)16(22)20-12-5-3-1-2-4-6-12/h7-12H,1-6H2,(H,20,22).
What are the key properties of 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 318.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 6458239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).