3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C14H13N5O2S — CID 135680606

IUPAC3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(C(=O)CSc2nnc3[nH]c(=O)cnn23)cc1C
InChIInChI=1S/C14H13N5O2S/c1-8-3-4-10(5-9(8)2)11(20)7-22-14-18-17-13-16-12(21)6-15-19(13)14/h3-6H,7H2,1-2H3,(H,16,17,21)
InChIKeyJRYVWNBUCVINHO-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.40
Rot. Bonds4

About 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135680606) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135680606
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(C(=O)CSc2nnc3[nH]c(=O)cnn23)cc1C
InChIInChI=1S/C14H13N5O2S/c1-8-3-4-10(5-9(8)2)11(20)7-22-14-18-17-13-16-12(21)6-15-19(13)14/h3-6H,7H2,1-2H3,(H,16,17,21)
InChIKeyJRYVWNBUCVINHO-UHFFFAOYSA-N
XLogP1.40
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680640
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680647
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24523890
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923942
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21012919
1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
CID 1452321

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135680606) is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1ccc(C(=O)CSc2nnc3[nH]c(=O)cnn23)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is JRYVWNBUCVINHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-3-4-10(5-9(8)2)11(20)7-22-14-18-17-13-16-12(21)6-15-19(13)14/h3-6H,7H2,1-2H3,(H,16,17,21).
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 315.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135680606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).