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

C7H11F3N4S — CID 104603503

IUPAC4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCn1ncnc1SC(CCN)C(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-14-6(12-4-13-14)15-5(2-3-11)7(8,9)10/h4-5H,2-3,11H2,1H3
InChIKeyUMPMDXOSZWRITE-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.19
Rot. Bonds4

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

4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (PubChem CID 104603503) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
PubChem CID104603503
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCn1ncnc1SC(CCN)C(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-14-6(12-4-13-14)15-5(2-3-11)7(8,9)10/h4-5H,2-3,11H2,1H3
InChIKeyUMPMDXOSZWRITE-UHFFFAOYSA-N
XLogP1.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine with MolForge

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Related Compounds

2-((4-Methyl-4H-1,2,4-triazol-3-yl)thio)ethanamine
CID 28063064
3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
CID 43753003
3,3,3-Trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43753021
4,4,4-Trifluoro-3-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine
CID 43753404
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 43753406
4,4,4-Trifluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 43753423
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
CID 61647846
1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-3-amine
CID 61647898
4,4,4-Trifluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 61648498
1,1,1-Trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-3-amine
CID 61648499
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62577240
2,2,2-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
CID 62577862

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (CID 104603503) is 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is Cn1ncnc1SC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The InChIKey is UMPMDXOSZWRITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-14-6(12-4-13-14)15-5(2-3-11)7(8,9)10/h4-5H,2-3,11H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine has a molecular weight of 240.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 104603503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).