4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C17H18N4OS — CID 936091

IUPAC4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyOCSFKRCNTJAHRX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 936091) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID936091
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyOCSFKRCNTJAHRX-UHFFFAOYSA-N
XLogP3.66
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 936091) is 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OCSFKRCNTJAHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 326.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 936091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).