1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide

C21H22ClN5O — CID 60527463

IUPAC1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-7-5-6-16(22)14-19)21(28)23-17-8-10-18(11-9-17)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13H2,1H3,(H,23,28)
InChIKeyATZAQBXBIGWBDV-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.47
Rot. Bonds4

About 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide

1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide (PubChem CID 60527463) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
PubChem CID60527463
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-7-5-6-16(22)14-19)21(28)23-17-8-10-18(11-9-17)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13H2,1H3,(H,23,28)
InChIKeyATZAQBXBIGWBDV-UHFFFAOYSA-N
XLogP4.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
CID 55886109
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
1-(3-chlorophenyl)-N-(1H-indazol-5-yl)-5-methyltriazole-4-carboxamide
CID 55870098
1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide
CID 56556273
1-(3-chlorophenyl)-5-methyl-N-(2-oxochromen-6-yl)triazole-4-carboxamide
CID 16649095
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(3-methoxyphenyl)-5-methyl-N-(3-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 55952566
1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 55909706
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 7464430

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide (CID 60527463) is 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The InChIKey is ATZAQBXBIGWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-7-5-6-16(22)14-19)21(28)23-17-8-10-18(11-9-17)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13H2,1H3,(H,23,28).
What are the key properties of 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 60527463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).