3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

C8H13F3N4S — CID 63404842

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nnc(SC(CCN)C(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-6(3-4-12)8(9,10)11/h6H,3-4,12H2,1-2H3
InChIKeyRUPQYENEDBJAMW-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.50
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 63404842) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
PubChem CID63404842
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nnc(SC(CCN)C(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-6(3-4-12)8(9,10)11/h6H,3-4,12H2,1-2H3
InChIKeyRUPQYENEDBJAMW-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (CID 63404842) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is Cc1nnc(SC(CCN)C(F)(F)F)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is RUPQYENEDBJAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-6(3-4-12)8(9,10)11/h6H,3-4,12H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 63404842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).