3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C6H9F3N4S — CID 61345478

IUPAC3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCc1nc(SC(CN)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4S/c1-3-11-5(13-12-3)14-4(2-10)6(7,8)9/h4H,2,10H2,1H3,(H,11,12,13)
InChIKeyNUELFZSPUSJWQM-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.09
Rot. Bonds3

About 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 61345478) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID61345478
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCc1nc(SC(CN)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4S/c1-3-11-5(13-12-3)14-4(2-10)6(7,8)9/h4H,2,10H2,1H3,(H,11,12,13)
InChIKeyNUELFZSPUSJWQM-UHFFFAOYSA-N
XLogP1.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 61345478) is 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is Cc1nc(SC(CN)C(F)(F)F)n[nH]1.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is NUELFZSPUSJWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-3-11-5(13-12-3)14-4(2-10)6(7,8)9/h4H,2,10H2,1H3,(H,11,12,13).
What are the key properties of 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 226.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 61345478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).