N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide

C16H12ClN5O2 — CID 834181

IUPACN-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ncn[nH]2)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN5O2/c17-11-4-1-3-10(7-11)15(23)20-12-5-2-6-13(8-12)21-16(24)14-18-9-19-22-14/h1-9H,(H,20,23)(H,21,24)(H,18,19,22)
InChIKeyHJHAAJHYCCWUOM-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.96
Rot. Bonds4

About N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 834181) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID834181
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC NameN-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ncn[nH]2)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN5O2/c17-11-4-1-3-10(7-11)15(23)20-12-5-2-6-13(8-12)21-16(24)14-18-9-19-22-14/h1-9H,(H,20,23)(H,21,24)(H,18,19,22)
InChIKeyHJHAAJHYCCWUOM-UHFFFAOYSA-N
XLogP2.96
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 834181) is N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1cccc(NC(=O)c2ncn[nH]2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is HJHAAJHYCCWUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c17-11-4-1-3-10(7-11)15(23)20-12-5-2-6-13(8-12)21-16(24)14-18-9-19-22-14/h1-9H,(H,20,23)(H,21,24)(H,18,19,22).
What are the key properties of N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 341.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorobenzoyl)amino]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 834181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).