4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

C10H6F3N5S2 — CID 9112452

IUPAC4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCn1c(Sc2ncnc3sccc23)nnc1C(F)(F)F
InChIInChI=1S/C10H6F3N5S2/c1-18-8(10(11,12)13)16-17-9(18)20-7-5-2-3-19-6(5)14-4-15-7/h2-4H,1H3
InChIKeyHVODPGOTYDXTOP-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.99
Rot. Bonds2

About 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 9112452) has the molecular formula C10H6F3N5S2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID9112452
Molecular FormulaC10H6F3N5S2
Molecular Weight317.32 g/mol
Exact Mass317.00
IUPAC Name4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCn1c(Sc2ncnc3sccc23)nnc1C(F)(F)F
InChIInChI=1S/C10H6F3N5S2/c1-18-8(10(11,12)13)16-17-9(18)20-7-5-2-3-19-6(5)14-4-15-7/h2-4H,1H3
InChIKeyHVODPGOTYDXTOP-UHFFFAOYSA-N
XLogP2.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (CID 9112452) is 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is Cn1c(Sc2ncnc3sccc23)nnc1C(F)(F)F.
What is the InChIKey of 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is HVODPGOTYDXTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5S2/c1-18-8(10(11,12)13)16-17-9(18)20-7-5-2-3-19-6(5)14-4-15-7/h2-4H,1H3.
What are the key properties of 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 317.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 9112452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).