[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C24H24N6O — CID 46969927

IUPAC[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cn4cncn4)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H24N6O/c1-18-13-23(27-22-8-3-2-7-21(18)22)28-9-11-29(12-10-28)24(31)20-6-4-5-19(14-20)15-30-17-25-16-26-30/h2-8,13-14,16-17H,9-12,15H2,1H3
InChIKeyGKIMDFMIWKOICA-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.15
Rot. Bonds4

About [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 46969927) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID46969927
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cn4cncn4)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H24N6O/c1-18-13-23(27-22-8-3-2-7-21(18)22)28-9-11-29(12-10-28)24(31)20-6-4-5-19(14-20)15-30-17-25-16-26-30/h2-8,13-14,16-17H,9-12,15H2,1H3
InChIKeyGKIMDFMIWKOICA-UHFFFAOYSA-N
XLogP3.15
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
(4-ethoxyphenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765053
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46394814
(2-bromophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765029
(2-fluorophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765021
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 51586964
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 60526988
1-methyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 29096210
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 46969927) is [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3cccc(Cn4cncn4)c3)CC2)nc2ccccc12.
What is the InChIKey of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is GKIMDFMIWKOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-18-13-23(27-22-8-3-2-7-21(18)22)28-9-11-29(12-10-28)24(31)20-6-4-5-19(14-20)15-30-17-25-16-26-30/h2-8,13-14,16-17H,9-12,15H2,1H3.
What are the key properties of [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 412.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 46969927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).