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

C7H11F3N4S — CID 61348243

IUPAC4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCc1nc(SC(CCN)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4S/c1-4-12-6(14-13-4)15-5(2-3-11)7(8,9)10/h5H,2-3,11H2,1H3,(H,12,13,14)
InChIKeyYGNSQAFGPKVCTD-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.48
Rot. Bonds4

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

4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (PubChem CID 61348243) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
PubChem CID61348243
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCc1nc(SC(CCN)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4S/c1-4-12-6(14-13-4)15-5(2-3-11)7(8,9)10/h5H,2-3,11H2,1H3,(H,12,13,14)
InChIKeyYGNSQAFGPKVCTD-UHFFFAOYSA-N
XLogP1.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (CID 61348243) is 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is Cc1nc(SC(CCN)C(F)(F)F)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The InChIKey is YGNSQAFGPKVCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-4-12-6(14-13-4)15-5(2-3-11)7(8,9)10/h5H,2-3,11H2,1H3,(H,12,13,14).
What are the key properties of 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine has a molecular weight of 240.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 61348243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).