2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide

C12H13ClN4O — CID 72838428

IUPAC2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide
SMILESCCCn1ncnc1-c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O/c1-2-5-17-12(15-7-16-17)8-3-4-9(11(14)18)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H2,14,18)
InChIKeyYRKLEHZPGNTVKO-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.11
Rot. Bonds4

About 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide

2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 72838428) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide
PubChem CID72838428
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide
SMILESCCCn1ncnc1-c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O/c1-2-5-17-12(15-7-16-17)8-3-4-9(11(14)18)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H2,14,18)
InChIKeyYRKLEHZPGNTVKO-UHFFFAOYSA-N
XLogP2.11
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide (CID 72838428) is 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide is CCCn1ncnc1-c1ccc(C(N)=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is YRKLEHZPGNTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-5-17-12(15-7-16-17)8-3-4-9(11(14)18)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H2,14,18).
What are the key properties of 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide?
2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 264.72 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-propyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 72838428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).