3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C17H13F3N6OS2 — CID 133369515

IUPAC3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOCc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C17H13F3N6OS2/c1-27-7-11-22-13-12(10(8-28-13)9-5-3-2-4-6-9)14(23-11)29-16-25-24-15(26(16)21)17(18,19)20/h2-6,8H,7,21H2,1H3
InChIKeyYNUMNMSTFLYFBY-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133369515) has the molecular formula C17H13F3N6OS2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133369515
Molecular FormulaC17H13F3N6OS2
Molecular Weight438.46 g/mol
Exact Mass438.05
IUPAC Name3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOCc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C17H13F3N6OS2/c1-27-7-11-22-13-12(10(8-28-13)9-5-3-2-4-6-9)14(23-11)29-16-25-24-15(26(16)21)17(18,19)20/h2-6,8H,7,21H2,1H3
InChIKeyYNUMNMSTFLYFBY-UHFFFAOYSA-N
XLogP3.98
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine 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 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133369515) is 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is COCc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is YNUMNMSTFLYFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6OS2/c1-27-7-11-22-13-12(10(8-28-13)9-5-3-2-4-6-9)14(23-11)29-16-25-24-15(26(16)21)17(18,19)20/h2-6,8H,7,21H2,1H3.
What are the key properties of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 438.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).