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

C20H21N5O — CID 46407910

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C20H21N5O/c1-16-6-5-9-18(14-16)23-10-12-24(13-11-23)20(26)19-15-25(22-21-19)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyPUIBMSFEBHBQTQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.54
Rot. Bonds3

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

[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone (PubChem CID 46407910) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
PubChem CID46407910
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C20H21N5O/c1-16-6-5-9-18(14-16)23-10-12-24(13-11-23)20(26)19-15-25(22-21-19)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyPUIBMSFEBHBQTQ-UHFFFAOYSA-N
XLogP2.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
CID 46431818
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119518752
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 27049072
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 43066521

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone (CID 46407910) is [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone is Cc1cccc(N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The InChIKey is PUIBMSFEBHBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-16-6-5-9-18(14-16)23-10-12-24(13-11-23)20(26)19-15-25(22-21-19)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone?
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 2.54, 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]-(1-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 46407910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).