3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile

C9H5F3N6S — CID 3306681

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)cc1Sc1n[nH]c(N)n1
InChIInChI=1S/C9H5F3N6S/c10-9(11,12)4-1-6(5(2-13)15-3-4)19-8-16-7(14)17-18-8/h1,3H,(H3,14,16,17,18)
InChIKeyBVJIGTQGJXKDJT-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.82
Rot. Bonds2

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 3306681) has the molecular formula C9H5F3N6S and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID3306681
Molecular FormulaC9H5F3N6S
Molecular Weight286.24 g/mol
Exact Mass286.02
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)cc1Sc1n[nH]c(N)n1
InChIInChI=1S/C9H5F3N6S/c10-9(11,12)4-1-6(5(2-13)15-3-4)19-8-16-7(14)17-18-8/h1,3H,(H3,14,16,17,18)
InChIKeyBVJIGTQGJXKDJT-UHFFFAOYSA-N
XLogP1.82
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile (CID 3306681) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(C(F)(F)F)cc1Sc1n[nH]c(N)n1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is BVJIGTQGJXKDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6S/c10-9(11,12)4-1-6(5(2-13)15-3-4)19-8-16-7(14)17-18-8/h1,3H,(H3,14,16,17,18).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 286.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 3306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).