1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C14H17N3OS — CID 104599588

IUPAC1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2ncnn2C)cc1C
InChIInChI=1S/C14H17N3OS/c1-9-5-6-12(7-10(9)2)13(18)11(3)19-14-15-8-16-17(14)4/h5-8,11H,1-4H3
InChIKeyQHADXENULDFKQE-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.80
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 104599588) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID104599588
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2ncnn2C)cc1C
InChIInChI=1S/C14H17N3OS/c1-9-5-6-12(7-10(9)2)13(18)11(3)19-14-15-8-16-17(14)4/h5-8,11H,1-4H3
InChIKeyQHADXENULDFKQE-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 8723995
1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781187
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 86790582
2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
CID 63407823

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 104599588) is 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1ccc(C(=O)C(C)Sc2ncnn2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is QHADXENULDFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-5-6-12(7-10(9)2)13(18)11(3)19-14-15-8-16-17(14)4/h5-8,11H,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 275.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 104599588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).