(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C15H14N6O2 — CID 40556189

IUPAC(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)c1ccc(-n2cc(C(=O)[C@@H](C)n3cncn3)nn2)cc1
InChIInChI=1S/C15H14N6O2/c1-10(21-9-16-8-17-21)15(23)14-7-20(19-18-14)13-5-3-12(4-6-13)11(2)22/h3-10H,1-2H3/t10-/m1/s1
InChIKeyWNQGADGCHYPTQW-SNVBAGLBSA-N
MW310.32 g/mol
LogP1.51
Rot. Bonds5

About (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 40556189) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID40556189
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)c1ccc(-n2cc(C(=O)[C@@H](C)n3cncn3)nn2)cc1
InChIInChI=1S/C15H14N6O2/c1-10(21-9-16-8-17-21)15(23)14-7-20(19-18-14)13-5-3-12(4-6-13)11(2)22/h3-10H,1-2H3/t10-/m1/s1
InChIKeyWNQGADGCHYPTQW-SNVBAGLBSA-N
XLogP1.51
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3446423
(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 1489087
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 40553466
1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309108
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
N-(4-acetylphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 15943467
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
CID 99795614
4-pyrazol-1-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43071024
methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate
CID 70719736

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 40556189) is (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(=O)c1ccc(-n2cc(C(=O)[C@@H](C)n3cncn3)nn2)cc1.
What is the InChIKey of (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is WNQGADGCHYPTQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-10(21-9-16-8-17-21)15(23)14-7-20(19-18-14)13-5-3-12(4-6-13)11(2)22/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 310.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 40556189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).