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

C9H8F3N5S — CID 2746611

IUPAC5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C9H8F3N5S/c1-18-8-15-7(13)17(16-8)6-4-5(2-3-14-6)9(10,11)12/h2-4H,1H3,(H2,13,15,16)
InChIKeyKVVNXJNCEHFEEA-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.99
Rot. Bonds2

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

5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine (PubChem CID 2746611) has the molecular formula C9H8F3N5S and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine
PubChem CID2746611
Molecular FormulaC9H8F3N5S
Molecular Weight275.26 g/mol
Exact Mass275.05
IUPAC Name5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C9H8F3N5S/c1-18-8-15-7(13)17(16-8)6-4-5(2-3-14-6)9(10,11)12/h2-4H,1H3,(H2,13,15,16)
InChIKeyKVVNXJNCEHFEEA-UHFFFAOYSA-N
XLogP1.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine (CID 2746611) is 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine is CSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1.
What is the InChIKey of 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The InChIKey is KVVNXJNCEHFEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5S/c1-18-8-15-7(13)17(16-8)6-4-5(2-3-14-6)9(10,11)12/h2-4H,1H3,(H2,13,15,16).
What are the key properties of 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine?
5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine has a molecular weight of 275.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 2746611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).