1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine

C8H13F3N4S — CID 104602983

IUPAC1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine
SMILESCCC(N)C(Sc1ncnn1C)C(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-3-5(12)6(8(9,10)11)16-7-13-4-14-15(7)2/h4-6H,3,12H2,1-2H3
InChIKeyHHHMSFZBOQXJCT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.58
Rot. Bonds4

About 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine

1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine (PubChem CID 104602983) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine
PubChem CID104602983
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine
SMILESCCC(N)C(Sc1ncnn1C)C(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-3-5(12)6(8(9,10)11)16-7-13-4-14-15(7)2/h4-6H,3,12H2,1-2H3
InChIKeyHHHMSFZBOQXJCT-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine (CID 104602983) is 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine is CCC(N)C(Sc1ncnn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine?
The InChIKey is HHHMSFZBOQXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-3-5(12)6(8(9,10)11)16-7-13-4-14-15(7)2/h4-6H,3,12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine?
1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine has a molecular weight of 254.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine is sourced from PubChem (CID 104602983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).