1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone

C14H17N3OS — CID 17370732

IUPAC1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C14H17N3OS/c1-9(2)8-13-15-16-14(19)17(13)12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19)
InChIKeyXHHONAJLZOEQCR-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.33
Rot. Bonds4

About 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone

1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 17370732) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID17370732
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C14H17N3OS/c1-9(2)8-13-15-16-14(19)17(13)12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19)
InChIKeyXHHONAJLZOEQCR-UHFFFAOYSA-N
XLogP3.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 892532
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
CID 53415782
4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 40610068
1-[3-(2-methylpropyl)imidazo[1,5-a]pyridin-7-yl]ethanone
CID 83887167
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11847100
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate
CID 53388934
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (CID 17370732) is 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is XHHONAJLZOEQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(2)8-13-15-16-14(19)17(13)12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19).
What are the key properties of 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 275.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 17370732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).