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

C16H13ClN4O — CID 834475

IUPACN-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCc1ccccc1)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C16H13ClN4O/c17-15-7-6-13(21-10-19-20-11-21)8-14(15)16(22)18-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,18,22)
InChIKeySGSGLYWDYLNXRS-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.85
Rot. Bonds4

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

N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 834475) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID834475
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC NameN-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCc1ccccc1)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C16H13ClN4O/c17-15-7-6-13(21-10-19-20-11-21)8-14(15)16(22)18-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,18,22)
InChIKeySGSGLYWDYLNXRS-UHFFFAOYSA-N
XLogP2.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (CID 834475) is N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is O=C(NCc1ccccc1)c1cc(-n2cnnc2)ccc1Cl.
What is the InChIKey of N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is SGSGLYWDYLNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-15-7-6-13(21-10-19-20-11-21)8-14(15)16(22)18-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,18,22).
What are the key properties of N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 312.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 834475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).