1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide

C22H21ClN6O — CID 86868650

IUPAC1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN6O/c1-15-25-21(27-29(15)20-8-4-17(23)5-9-20)22(30)26-18-10-12-28(13-11-18)19-6-2-16(14-24)3-7-19/h2-9,18H,10-13H2,1H3,(H,26,30)
InChIKeyQOZSFWGMIQTOEN-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 86868650) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID86868650
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN6O/c1-15-25-21(27-29(15)20-8-4-17(23)5-9-20)22(30)26-18-10-12-28(13-11-18)19-6-2-16(14-24)3-7-19/h2-9,18H,10-13H2,1H3,(H,26,30)
InChIKeyQOZSFWGMIQTOEN-UHFFFAOYSA-N
XLogP3.50
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24587148
N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86883809
1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78902164
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 86868747
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
CID 111337334
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 86868650) is 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QOZSFWGMIQTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15-25-21(27-29(15)20-8-4-17(23)5-9-20)22(30)26-18-10-12-28(13-11-18)19-6-2-16(14-24)3-7-19/h2-9,18H,10-13H2,1H3,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86868650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).