[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone

C20H22N6O — CID 37200701

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cccnc2-n2cncn2)CC1
InChIInChI=1S/C20H22N6O/c1-16-5-2-3-6-17(16)13-24-9-11-25(12-10-24)20(27)18-7-4-8-22-19(18)26-15-21-14-23-26/h2-8,14-15H,9-13H2,1H3
InChIKeyFLGHMVNGHWRKEJ-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.93
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone (PubChem CID 37200701) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
PubChem CID37200701
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cccnc2-n2cncn2)CC1
InChIInChI=1S/C20H22N6O/c1-16-5-2-3-6-17(16)13-24-9-11-25(12-10-24)20(27)18-7-4-8-22-19(18)26-15-21-14-23-26/h2-8,14-15H,9-13H2,1H3
InChIKeyFLGHMVNGHWRKEJ-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
2,3-dihydroindol-1-yl-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
CID 25466745
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 19441888
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
(4-chloro-2-pyridinyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 43019993
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9162740
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55840655

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone (CID 37200701) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone is Cc1ccccc1CN1CCN(C(=O)c2cccnc2-n2cncn2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The InChIKey is FLGHMVNGHWRKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-16-5-2-3-6-17(16)13-24-9-11-25(12-10-24)20(27)18-7-4-8-22-19(18)26-15-21-14-23-26/h2-8,14-15H,9-13H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone has a molecular weight of 362.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 37200701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).