N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide

C17H16ClN5O — CID 136540023

IUPACN-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide
SMILESCn1nncc1C(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H16ClN5O/c1-23-16(11-20-22-23)17(24)21-13-7-8-15(14(18)9-13)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,21,24)
InChIKeyVTIYRXZTTXJUGO-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.33
Rot. Bonds5

About N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide

N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide (PubChem CID 136540023) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide
PubChem CID136540023
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC NameN-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide
SMILESCn1nncc1C(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H16ClN5O/c1-23-16(11-20-22-23)17(24)21-13-7-8-15(14(18)9-13)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,21,24)
InChIKeyVTIYRXZTTXJUGO-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

N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614094
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methyltriazole-4-carboxamide
CID 100680707
5-N-[4-(benzylamino)-3-chlorophenyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86892702
3-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carboxamide
CID 136539853
N-[2-chloro-4-[(3-methyltriazol-4-yl)methylamino]phenyl]acetamide
CID 115743018
N-[4-(benzylamino)-3-chlorophenyl]-2-hydroxy-3-methoxy-2-methylpropanamide
CID 75378411
N-[4-(benzylamino)-3-chlorophenyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 60602373
N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
CID 167891005
N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 47084897
3-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]triazole-4-carboxamide
CID 136539914
2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109255462
2-(benzylamino)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109303727

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide (CID 136540023) is N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide is Cn1nncc1C(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide?
The InChIKey is VTIYRXZTTXJUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-23-16(11-20-22-23)17(24)21-13-7-8-15(14(18)9-13)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,21,24).
What are the key properties of N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide?
N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide 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 N-[4-(benzylamino)-3-chlorophenyl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 136540023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).