2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C16H16N4OS — CID 1166017

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1
InChIInChI=1S/C16H16N4OS/c1-20-15(12-6-8-14(21-2)9-7-12)18-19-16(20)22-11-13-5-3-4-10-17-13/h3-10H,11H2,1-2H3
InChIKeyZCDAROOEPIFQOK-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.18
Rot. Bonds5

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

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 1166017) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID1166017
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1
InChIInChI=1S/C16H16N4OS/c1-20-15(12-6-8-14(21-2)9-7-12)18-19-16(20)22-11-13-5-3-4-10-17-13/h3-10H,11H2,1-2H3
InChIKeyZCDAROOEPIFQOK-UHFFFAOYSA-N
XLogP3.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 1166017) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is ZCDAROOEPIFQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-20-15(12-6-8-14(21-2)9-7-12)18-19-16(20)22-11-13-5-3-4-10-17-13/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 312.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 1166017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).