4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H18N6O2S — CID 24606278

IUPAC4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1-c1ccccc1C
InChIInChI=1S/C18H18N6O2S/c1-5-24-14(12-9-7-6-8-11(12)2)20-21-17(24)27-16-13(10-19)15(25)22(3)18(26)23(16)4/h6-9H,5H2,1-4H3
InChIKeyAZPBFWVATUANRN-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.69
Rot. Bonds4

About 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24606278) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24606278
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1-c1ccccc1C
InChIInChI=1S/C18H18N6O2S/c1-5-24-14(12-9-7-6-8-11(12)2)20-21-17(24)27-16-13(10-19)15(25)22(3)18(26)23(16)4/h6-9H,5H2,1-4H3
InChIKeyAZPBFWVATUANRN-UHFFFAOYSA-N
XLogP1.69
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17468955
1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
CID 18272167
1,6-dimethyl-4-(2-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82084066
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729829
6-amino-5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42975829
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814
1-ethyl-3,4-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 167961025
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729856
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923652

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24606278) is 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1-c1ccccc1C.
What is the InChIKey of 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is AZPBFWVATUANRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-5-24-14(12-9-7-6-8-11(12)2)20-21-17(24)27-16-13(10-19)15(25)22(3)18(26)23(16)4/h6-9H,5H2,1-4H3.
What are the key properties of 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24606278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).