2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide

C18H18ClN5O — CID 97102578

IUPAC2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-20-18(25)14-9-8-13(10-15(14)19)21-11-16-22-23-17(24(16)2)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H,20,25)
InChIKeyQNSTYIIVEBZBAM-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.11
Rot. Bonds5

About 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide

2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 97102578) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID97102578
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-20-18(25)14-9-8-13(10-15(14)19)21-11-16-22-23-17(24(16)2)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H,20,25)
InChIKeyQNSTYIIVEBZBAM-UHFFFAOYSA-N
XLogP3.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 71857453
4-(1,2-benzothiazol-3-ylmethylamino)-2-chloro-N-methylbenzamide
CID 146143576
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
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2-chloro-5-[(1-ethylpyrrol-2-yl)methylamino]-N-methylbenzamide
CID 66411778
4-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-chloro-N-methylbenzamide
CID 52704961
2,5,6-trimethyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
CID 136575256
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
2-chloro-4-[2-(4-methoxyphenoxy)ethylamino]-N-methylbenzamide
CID 47064308
2-chloro-N-methyl-5-(2-phenylethylamino)benzamide
CID 60934816
2-chloro-N-methyl-5-(pyridin-4-ylmethylamino)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 97102578) is 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide is CNC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is QNSTYIIVEBZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-20-18(25)14-9-8-13(10-15(14)19)21-11-16-22-23-17(24(16)2)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H,20,25).
What are the key properties of 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide?
2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 355.83 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 97102578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).