3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C8H9F3N6S — CID 47259303

IUPAC3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCn1ccnc1CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C8H9F3N6S/c1-16-3-2-13-5(16)4-18-7-15-14-6(17(7)12)8(9,10)11/h2-3H,4,12H2,1H3
InChIKeySISNSKCZIQAVGX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.04
Rot. Bonds3

About 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 47259303) has the molecular formula C8H9F3N6S and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID47259303
Molecular FormulaC8H9F3N6S
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCn1ccnc1CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C8H9F3N6S/c1-16-3-2-13-5(16)4-18-7-15-14-6(17(7)12)8(9,10)11/h2-3H,4,12H2,1H3
InChIKeySISNSKCZIQAVGX-UHFFFAOYSA-N
XLogP1.04
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 47259303) is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cn1ccnc1CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is SISNSKCZIQAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S/c1-16-3-2-13-5(16)4-18-7-15-14-6(17(7)12)8(9,10)11/h2-3H,4,12H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 278.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 47259303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).