4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide

C17H16ClN5O — CID 75468553

IUPAC4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
SMILESCn1ncnc1CNc1cc(C(=O)Nc2ccccc2)ccc1Cl
InChIInChI=1S/C17H16ClN5O/c1-23-16(20-11-21-23)10-19-15-9-12(7-8-14(15)18)17(24)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,22,24)
InChIKeySYPMBOPQGPNGKF-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.33
Rot. Bonds5

About 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide

4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide (PubChem CID 75468553) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
PubChem CID75468553
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
SMILESCn1ncnc1CNc1cc(C(=O)Nc2ccccc2)ccc1Cl
InChIInChI=1S/C17H16ClN5O/c1-23-16(20-11-21-23)10-19-15-9-12(7-8-14(15)18)17(24)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,22,24)
InChIKeySYPMBOPQGPNGKF-UHFFFAOYSA-N
XLogP3.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 75468554
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
N-[2-chloro-5-(phenylcarbamoyl)phenyl]-2,3,4,5,6-pentamethylbenzamide
CID 2250223
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
4-chloro-3-(dimethylsulfamoylamino)-N-phenylbenzamide
CID 13322352
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
CID 167824820
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
N-[2-chloro-5-(phenylcarbamoyl)phenyl]-2-methylquinoline-3-carboxamide
CID 86982673
4-chloro-3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzamide
CID 43720994

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide?
The IUPAC name of 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide (CID 75468553) is 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide.
What is the SMILES notation for 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide?
The canonical SMILES for 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide is Cn1ncnc1CNc1cc(C(=O)Nc2ccccc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide?
The InChIKey is SYPMBOPQGPNGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-23-16(20-11-21-23)10-19-15-9-12(7-8-14(15)18)17(24)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,22,24).
What are the key properties of 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide?
4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide has a molecular weight of 341.80 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide is sourced from PubChem (CID 75468553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).