N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

C16H14F3N5S — CID 146293530

IUPACN-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCSc1cccc(-n2cc(CNc3ccnc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C16H14F3N5S/c1-25-14-4-2-3-13(8-14)24-10-12(22-23-24)9-21-11-5-6-20-15(7-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyIKAJJQVUYABOAJ-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.02
Rot. Bonds5

About N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 146293530) has the molecular formula C16H14F3N5S and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID146293530
Molecular FormulaC16H14F3N5S
Molecular Weight365.38 g/mol
Exact Mass365.09
IUPAC NameN-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCSc1cccc(-n2cc(CNc3ccnc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C16H14F3N5S/c1-25-14-4-2-3-13(8-14)24-10-12(22-23-24)9-21-11-5-6-20-15(7-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyIKAJJQVUYABOAJ-UHFFFAOYSA-N
XLogP4.02
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 146293530) is N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is CSc1cccc(-n2cc(CNc3ccnc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is IKAJJQVUYABOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5S/c1-25-14-4-2-3-13(8-14)24-10-12(22-23-24)9-21-11-5-6-20-15(7-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 365.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146293530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).