1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one

C14H21N7O — CID 71931806

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1nc(C)n(C2CCCN(C(=O)CCn3ccnn3)C2)n1
InChIInChI=1S/C14H21N7O/c1-11-16-12(2)21(17-11)13-4-3-7-19(10-13)14(22)5-8-20-9-6-15-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3
InChIKeyCVFNCZYDFDLGQB-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.74
Rot. Bonds4

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 71931806) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID71931806
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1nc(C)n(C2CCCN(C(=O)CCn3ccnn3)C2)n1
InChIInChI=1S/C14H21N7O/c1-11-16-12(2)21(17-11)13-4-3-7-19(10-13)14(22)5-8-20-9-6-15-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3
InChIKeyCVFNCZYDFDLGQB-UHFFFAOYSA-N
XLogP0.74
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 71880820
3-(Triazol-1-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72137435
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
3-Imidazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72142974
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine
CID 72926642
(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 124758263
3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72854552
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72928935
3,3,3-trifluoro-1-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97190397
3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97190398
3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97207954

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 71931806) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one is Cc1nc(C)n(C2CCCN(C(=O)CCn3ccnn3)C2)n1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is CVFNCZYDFDLGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-11-16-12(2)21(17-11)13-4-3-7-19(10-13)14(22)5-8-20-9-6-15-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 303.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 71931806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).