4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine

C8H13F3N4S — CID 64565682

IUPAC4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(2)15-6(12)13-14-7(15)16-4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeySPWXJEJMXPTLLX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.49
Rot. Bonds4

About 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine

4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 64565682) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID64565682
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(2)15-6(12)13-14-7(15)16-4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeySPWXJEJMXPTLLX-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine (CID 64565682) is 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is SPWXJEJMXPTLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(2)15-6(12)13-14-7(15)16-4-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 254.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 64565682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).