[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

C21H23N5O — CID 27049072

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)c1
InChIInChI=1S/C21H23N5O/c1-16-7-6-10-19(15-16)24-11-13-25(14-12-24)21(27)20-17(2)22-26(23-20)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3
InChIKeyGXWFXECPVLAKOI-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.85
Rot. Bonds3

About [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (PubChem CID 27049072) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
PubChem CID27049072
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)c1
InChIInChI=1S/C21H23N5O/c1-16-7-6-10-19(15-16)24-11-13-25(14-12-24)21(27)20-17(2)22-26(23-20)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3
InChIKeyGXWFXECPVLAKOI-UHFFFAOYSA-N
XLogP2.85
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-2-(3-methylphenyl)triazol-4-yl]-morpholin-4-ylmethanone
CID 50849333
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(2-fluorophenyl)-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]methanone
CID 30752856
(3-methylimidazo[1,5-a]pyridin-1-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110648923
1-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827860
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
(3-ethyl-2-pyridinyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 136519004
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
(3-methylimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110854226
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (CID 27049072) is [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The InChIKey is GXWFXECPVLAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-16-7-6-10-19(15-16)24-11-13-25(14-12-24)21(27)20-17(2)22-26(23-20)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 27049072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).