3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C15H9F3N6S2 — CID 133369520

IUPAC3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ncnc3sc(-c4ccccc4)cc23)nnc1C(F)(F)F
InChIInChI=1S/C15H9F3N6S2/c16-15(17,18)13-22-23-14(24(13)19)26-12-9-6-10(8-4-2-1-3-5-8)25-11(9)20-7-21-12/h1-7H,19H2
InChIKeyMVFFJYZPAGGUKH-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.83
Rot. Bonds3

About 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133369520) has the molecular formula C15H9F3N6S2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133369520
Molecular FormulaC15H9F3N6S2
Molecular Weight394.41 g/mol
Exact Mass394.03
IUPAC Name3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ncnc3sc(-c4ccccc4)cc23)nnc1C(F)(F)F
InChIInChI=1S/C15H9F3N6S2/c16-15(17,18)13-22-23-14(24(13)19)26-12-9-6-10(8-4-2-1-3-5-8)25-11(9)20-7-21-12/h1-7H,19H2
InChIKeyMVFFJYZPAGGUKH-UHFFFAOYSA-N
XLogP3.83
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133369520) is 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(Sc2ncnc3sc(-c4ccccc4)cc23)nnc1C(F)(F)F.
What is the InChIKey of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is MVFFJYZPAGGUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N6S2/c16-15(17,18)13-22-23-14(24(13)19)26-12-9-6-10(8-4-2-1-3-5-8)25-11(9)20-7-21-12/h1-7H,19H2.
What are the key properties of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 394.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).