7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H18N6O2S2 — CID 20938980

IUPAC7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(-c2nc(SCc3cc(=O)n4nc(C(C)C)sc4n3)n[nH]2)c1
InChIInChI=1S/C18H18N6O2S2/c1-10(2)16-23-24-14(25)8-12(19-18(24)28-16)9-27-17-20-15(21-22-17)11-5-4-6-13(7-11)26-3/h4-8,10H,9H2,1-3H3,(H,20,21,22)
InChIKeyUOSOKJNKOUFXFB-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.36
Rot. Bonds6

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

7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938980) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938980
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(-c2nc(SCc3cc(=O)n4nc(C(C)C)sc4n3)n[nH]2)c1
InChIInChI=1S/C18H18N6O2S2/c1-10(2)16-23-24-14(25)8-12(19-18(24)28-16)9-27-17-20-15(21-22-17)11-5-4-6-13(7-11)26-3/h4-8,10H,9H2,1-3H3,(H,20,21,22)
InChIKeyUOSOKJNKOUFXFB-UHFFFAOYSA-N
XLogP3.36
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938980) is 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cccc(-c2nc(SCc3cc(=O)n4nc(C(C)C)sc4n3)n[nH]2)c1.
What is the InChIKey of 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UOSOKJNKOUFXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-10(2)16-23-24-14(25)8-12(19-18(24)28-16)9-27-17-20-15(21-22-17)11-5-4-6-13(7-11)26-3/h4-8,10H,9H2,1-3H3,(H,20,21,22).
What are the key properties of 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 414.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).