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

C7H11F3N4OS — CID 63901708

IUPAC3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCn1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-14-5(2-11)12-13-6(14)16-3-4(15)7(8,9)10/h4,15H,2-3,11H2,1H3
InChIKeyYFIZANZILGSNKR-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.29
Rot. Bonds4

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

3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63901708) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63901708
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCn1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-14-5(2-11)12-13-6(14)16-3-4(15)7(8,9)10/h4,15H,2-3,11H2,1H3
InChIKeyYFIZANZILGSNKR-UHFFFAOYSA-N
XLogP0.29
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63901708) is 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is Cn1c(CN)nnc1SCC(O)C(F)(F)F.
What is the InChIKey of 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YFIZANZILGSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c1-14-5(2-11)12-13-6(14)16-3-4(15)7(8,9)10/h4,15H,2-3,11H2,1H3.
What are the key properties of 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 256.25 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).