4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C16H16N4S — CID 91235966

IUPAC4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(C2(c3ccncc3)N=CN=N2)ccc1C
InChIInChI=1S/C16H16N4S/c1-3-21-15-10-14(5-4-12(15)2)16(18-11-19-20-16)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3
InChIKeyFWNAQDDRCNHTCN-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.20
Rot. Bonds4

About 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine

4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 91235966) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID91235966
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1cc(C2(c3ccncc3)N=CN=N2)ccc1C
InChIInChI=1S/C16H16N4S/c1-3-21-15-10-14(5-4-12(15)2)16(18-11-19-20-16)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3
InChIKeyFWNAQDDRCNHTCN-UHFFFAOYSA-N
XLogP4.20
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 91235966) is 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is CCSc1cc(C2(c3ccncc3)N=CN=N2)ccc1C.
What is the InChIKey of 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FWNAQDDRCNHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-3-21-15-10-14(5-4-12(15)2)16(18-11-19-20-16)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3.
What are the key properties of 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 296.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylsulfanyl-4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 91235966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).