[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C8H11F3N4S — CID 63313891

IUPAC[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)4-16-7-14-13-6(3-12)15(7)5-1-2-5/h5H,1-4,12H2
InChIKeyUZMRBPUGMUKIHX-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.73
Rot. Bonds4

About [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313891) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313891
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)4-16-7-14-13-6(3-12)15(7)5-1-2-5/h5H,1-4,12H2
InChIKeyUZMRBPUGMUKIHX-UHFFFAOYSA-N
XLogP1.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313891) is [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCC(F)(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is UZMRBPUGMUKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c9-8(10,11)4-16-7-14-13-6(3-12)15(7)5-1-2-5/h5H,1-4,12H2.
What are the key properties of [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).