2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

C18H16ClN5O2 — CID 1017683

IUPAC2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C18H16ClN5O2/c1-23(2)18(26)12-3-5-13(6-4-12)22-17(25)15-9-14(7-8-16(15)19)24-10-20-21-11-24/h3-11H,1-2H3,(H,22,25)
InChIKeyXNWZTSGVFCMIDA-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.87
Rot. Bonds4

About 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 1017683) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID1017683
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C18H16ClN5O2/c1-23(2)18(26)12-3-5-13(6-4-12)22-17(25)15-9-14(7-8-16(15)19)24-10-20-21-11-24/h3-11H,1-2H3,(H,22,25)
InChIKeyXNWZTSGVFCMIDA-UHFFFAOYSA-N
XLogP2.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 1017683) is 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is CN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is XNWZTSGVFCMIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-23(2)18(26)12-3-5-13(6-4-12)22-17(25)15-9-14(7-8-16(15)19)24-10-20-21-11-24/h3-11H,1-2H3,(H,22,25).
What are the key properties of 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 369.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 1017683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).