4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one

C10H12N6O2S — CID 166294565

IUPAC4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CN(C(=O)c3c[nH]c(=S)[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C10H12N6O2S/c1-15-7(13-14-10(15)18)5-3-16(4-5)8(17)6-2-11-9(19)12-6/h2,5H,3-4H2,1H3,(H,14,18)(H2,11,12,19)
InChIKeyYLQDLLJYDBYEPH-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.27
Rot. Bonds2

About 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one

4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 166294565) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID166294565
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CN(C(=O)c3c[nH]c(=S)[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C10H12N6O2S/c1-15-7(13-14-10(15)18)5-3-16(4-5)8(17)6-2-11-9(19)12-6/h2,5H,3-4H2,1H3,(H,14,18)(H2,11,12,19)
InChIKeyYLQDLLJYDBYEPH-UHFFFAOYSA-N
XLogP-0.27
TPSA102.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166394299
3-cyclobutyl-4-methyl-1H-1,2,4-triazol-5-one
CID 126953775
3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one
CID 126953783
[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone
CID 124846490
1-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310641
4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 72900256
4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935
4-[3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 72921169
4-[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 97147336
6-[3-(5-cyclopentyl-1H-pyrazole-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 166423482
3-(3,4-dimethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 103709631
(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 132969336

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one (CID 166294565) is 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one is Cn1c(C2CN(C(=O)c3c[nH]c(=S)[nH]3)C2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is YLQDLLJYDBYEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-15-7(13-14-10(15)18)5-3-16(4-5)8(17)6-2-11-9(19)12-6/h2,5H,3-4H2,1H3,(H,14,18)(H2,11,12,19).
What are the key properties of 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 280.31 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(2-sulfanylidene-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).