3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

C6H9F3N4OS — CID 63901497

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCn1c(N)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-2-3(14)6(7,8)9/h3,14H,2H2,1H3,(H2,10,11)
InChIKeyPZHYRXPKGHROKY-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.41
Rot. Bonds3

About 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63901497) has the molecular formula C6H9F3N4OS and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63901497
Molecular FormulaC6H9F3N4OS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCn1c(N)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-2-3(14)6(7,8)9/h3,14H,2H2,1H3,(H2,10,11)
InChIKeyPZHYRXPKGHROKY-UHFFFAOYSA-N
XLogP0.41
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63901497) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is Cn1c(N)nnc1SCC(O)C(F)(F)F.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PZHYRXPKGHROKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-2-3(14)6(7,8)9/h3,14H,2H2,1H3,(H2,10,11).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 242.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).