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

C9H6BrClN4O — CID 977963

IUPAC5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClN4O/c10-6-1-2-8(11)7(3-6)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16)
InChIKeyCBMDNNDAISSFLV-UHFFFAOYSA-N
MW301.53 g/mol
LogP2.08
Rot. Bonds2

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

5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 977963) has the molecular formula C9H6BrClN4O and a molecular weight of 301.53 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID977963
Molecular FormulaC9H6BrClN4O
Molecular Weight301.53 g/mol
Exact Mass299.94
IUPAC Name5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClN4O/c10-6-1-2-8(11)7(3-6)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16)
InChIKeyCBMDNNDAISSFLV-UHFFFAOYSA-N
XLogP2.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide (CID 977963) is 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is CBMDNNDAISSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O/c10-6-1-2-8(11)7(3-6)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16).
What are the key properties of 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide?
5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 301.53 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 977963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).