2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine

C7H11F3N4S — CID 63537939

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nnc(SC(CN)C(F)(F)F)n1C
InChIInChI=1S/C7H11F3N4S/c1-4-12-13-6(14(4)2)15-5(3-11)7(8,9)10/h5H,3,11H2,1-2H3
InChIKeyOOHIIQWUHDKIID-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.11
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63537939) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63537939
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nnc(SC(CN)C(F)(F)F)n1C
InChIInChI=1S/C7H11F3N4S/c1-4-12-13-6(14(4)2)15-5(3-11)7(8,9)10/h5H,3,11H2,1-2H3
InChIKeyOOHIIQWUHDKIID-UHFFFAOYSA-N
XLogP1.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine (CID 63537939) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine is Cc1nnc(SC(CN)C(F)(F)F)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is OOHIIQWUHDKIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-4-12-13-6(14(4)2)15-5(3-11)7(8,9)10/h5H,3,11H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 240.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63537939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).