3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one

C17H24N6O — CID 120981009

IUPAC3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H24N6O/c1-21(10-7-17(24)22-11-8-18-9-12-22)14-15-13-19-23(20-15)16-5-3-2-4-6-16/h2-6,13,18H,7-12,14H2,1H3
InChIKeyCMEPBGIYHMGSOC-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.52
Rot. Bonds6

About 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one

3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120981009) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
PubChem CID120981009
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H24N6O/c1-21(10-7-17(24)22-11-8-18-9-12-22)14-15-13-19-23(20-15)16-5-3-2-4-6-16/h2-6,13,18H,7-12,14H2,1H3
InChIKeyCMEPBGIYHMGSOC-UHFFFAOYSA-N
XLogP0.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
CID 28774472
3-[methyl(pyrazin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982556
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
1-[(2-phenyltriazol-4-yl)methyl]piperazine;hydrochloride
CID 119904272
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-phenyltriazol-4-yl)methanamine;hydrochloride
CID 120898797
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
(2R)-2-amino-N-methyl-N-[(2-phenyltriazol-4-yl)methyl]propanamide;hydrochloride
CID 119293398
N-benzyl-N-(3-oxo-3-piperazin-1-ylpropyl)acetamide
CID 119400405
3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982759

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one (CID 120981009) is 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one is CN(CCC(=O)N1CCNCC1)Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is CMEPBGIYHMGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-21(10-7-17(24)22-11-8-18-9-12-22)14-15-13-19-23(20-15)16-5-3-2-4-6-16/h2-6,13,18H,7-12,14H2,1H3.
What are the key properties of 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one?
3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 328.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).