1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C18H25N5O — CID 70772614

IUPAC1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CCc2nncn2C)C(C)C1
InChIInChI=1S/C18H25N5O/c1-14-6-4-5-7-16(14)22-10-11-23(15(2)12-22)18(24)9-8-17-20-19-13-21(17)3/h4-7,13,15H,8-12H2,1-3H3
InChIKeyBJVCFNHGHLKIIU-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.79
Rot. Bonds4

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

1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70772614) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70772614
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CCc2nncn2C)C(C)C1
InChIInChI=1S/C18H25N5O/c1-14-6-4-5-7-16(14)22-10-11-23(15(2)12-22)18(24)9-8-17-20-19-13-21(17)3/h4-7,13,15H,8-12H2,1-3H3
InChIKeyBJVCFNHGHLKIIU-UHFFFAOYSA-N
XLogP1.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenyl-cyclohexanecarboxamide
CID 44455225
N-[2-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-phenyl-cyclohexanecarboxamide
CID 44455313
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
1-{[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-phenylpiperazine
CID 2951883
1-(2-methylphenyl)-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 24790596
N-(4-isopropylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24818921
1-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 71856559
1-[4-(2,6-dimethylphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4593836
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345902
3-[4-cyclopropyl-5-(3-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346049

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 70772614) is 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cc1ccccc1N1CCN(C(=O)CCc2nncn2C)C(C)C1.
What is the InChIKey of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is BJVCFNHGHLKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-6-4-5-7-16(14)22-10-11-23(15(2)12-22)18(24)9-8-17-20-19-13-21(17)3/h4-7,13,15H,8-12H2,1-3H3.
What are the key properties of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70772614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).