1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C17H27N7O — CID 46996456

IUPAC1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCCCc1cn(CC2CCN(C(=O)C(C)n3cncn3)CC2)nn1
InChIInChI=1S/C17H27N7O/c1-3-4-5-16-11-23(21-20-16)10-15-6-8-22(9-7-15)17(25)14(2)24-13-18-12-19-24/h11-15H,3-10H2,1-2H3
InChIKeySGOAIPMQHDVBMI-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.71
Rot. Bonds7

About 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 46996456) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID46996456
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCCCc1cn(CC2CCN(C(=O)C(C)n3cncn3)CC2)nn1
InChIInChI=1S/C17H27N7O/c1-3-4-5-16-11-23(21-20-16)10-15-6-8-22(9-7-15)17(25)14(2)24-13-18-12-19-24/h11-15H,3-10H2,1-2H3
InChIKeySGOAIPMQHDVBMI-UHFFFAOYSA-N
XLogP1.71
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95342369
N-benzyl-N-methyl-3-[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]propanamide
CID 42379086
(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 31134660
4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95121451
1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309108
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 46996456) is 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CCCCc1cn(CC2CCN(C(=O)C(C)n3cncn3)CC2)nn1.
What is the InChIKey of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is SGOAIPMQHDVBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-3-4-5-16-11-23(21-20-16)10-15-6-8-22(9-7-15)17(25)14(2)24-13-18-12-19-24/h11-15H,3-10H2,1-2H3.
What are the key properties of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 46996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).