1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C21H24ClN5O — CID 119440015

IUPAC1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCNCc1ccccc1NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H24ClN5O/c1-4-23-13-15-9-5-7-11-17(15)24-21(28)19-25-20(14(2)3)27(26-19)18-12-8-6-10-16(18)22/h5-12,14,23H,4,13H2,1-3H3,(H,24,28)
InChIKeyPHSWFEUGDKULPE-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.41
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide

1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 119440015) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID119440015
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCNCc1ccccc1NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H24ClN5O/c1-4-23-13-15-9-5-7-11-17(15)24-21(28)19-25-20(14(2)3)27(26-19)18-12-8-6-10-16(18)22/h5-12,14,23H,4,13H2,1-3H3,(H,24,28)
InChIKeyPHSWFEUGDKULPE-UHFFFAOYSA-N
XLogP4.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide
CID 167928976
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120573415
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
N-[2-(ethylaminomethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973168
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
3,5-dichloro-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 43601335
N-[2-(ethylaminomethyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103805568
N-(2-ethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4851911

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 119440015) is 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CCNCc1ccccc1NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is PHSWFEUGDKULPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-4-23-13-15-9-5-7-11-17(15)24-21(28)19-25-20(14(2)3)27(26-19)18-12-8-6-10-16(18)22/h5-12,14,23H,4,13H2,1-3H3,(H,24,28).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 119440015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).