4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H7ClN4O — CID 672824

IUPAC4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O/c10-7-3-1-6(2-4-7)8(15)13-9-11-5-12-14-9/h1-5H,(H2,11,12,13,14,15)
InChIKeyZNRRWQUJXPVJAX-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.71
Rot. Bonds2

About 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide

4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 672824) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID672824
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O/c10-7-3-1-6(2-4-7)8(15)13-9-11-5-12-14-9/h1-5H,(H2,11,12,13,14,15)
InChIKeyZNRRWQUJXPVJAX-UHFFFAOYSA-N
XLogP1.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 672824) is 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is ZNRRWQUJXPVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-7-3-1-6(2-4-7)8(15)13-9-11-5-12-14-9/h1-5H,(H2,11,12,13,14,15).
What are the key properties of 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 222.64 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 672824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).