7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H18N6O2S2 — CID 86850252

IUPAC7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(Sc3nnc(-c4ccc(OC)cc4)n3CC)sc2n1
InChIInChI=1S/C18H18N6O2S2/c1-4-12-10-14(25)24-16(19-12)27-18(22-24)28-17-21-20-15(23(17)5-2)11-6-8-13(26-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyHGLICJSAUZJOLR-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.15
Rot. Bonds6

About 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86850252) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86850252
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(Sc3nnc(-c4ccc(OC)cc4)n3CC)sc2n1
InChIInChI=1S/C18H18N6O2S2/c1-4-12-10-14(25)24-16(19-12)27-18(22-24)28-17-21-20-15(23(17)5-2)11-6-8-13(26-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyHGLICJSAUZJOLR-UHFFFAOYSA-N
XLogP3.15
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1373488
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6497986
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986409
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7813202
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874066
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86850252) is 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(Sc3nnc(-c4ccc(OC)cc4)n3CC)sc2n1.
What is the InChIKey of 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HGLICJSAUZJOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-4-12-10-14(25)24-16(19-12)27-18(22-24)28-17-21-20-15(23(17)5-2)11-6-8-13(26-3)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 414.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86850252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).