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

C9H13F3N4OS — CID 63902115

IUPAC3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESNCc1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)6(17)4-18-8-15-14-7(3-13)16(8)5-1-2-5/h5-6,17H,1-4,13H2
InChIKeyRMCHAIIQGJSPPD-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.09
Rot. Bonds5

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

3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63902115) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63902115
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESNCc1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)6(17)4-18-8-15-14-7(3-13)16(8)5-1-2-5/h5-6,17H,1-4,13H2
InChIKeyRMCHAIIQGJSPPD-UHFFFAOYSA-N
XLogP1.09
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol 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-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63902115) is 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is NCc1nnc(SCC(O)C(F)(F)F)n1C1CC1.
What is the InChIKey of 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RMCHAIIQGJSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)6(17)4-18-8-15-14-7(3-13)16(8)5-1-2-5/h5-6,17H,1-4,13H2.
What are the key properties of 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 282.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63902115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).