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

C16H16N4O3S — CID 59698734

IUPAC4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(Cn2c(-c3ccncc3)nnc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N4O3S/c1-23-14-5-3-12(4-6-14)11-20-15(13-7-9-17-10-8-13)18-19-16(20)24(2,21)22/h3-10H,11H2,1-2H3
InChIKeyLHEXKNSWOXCVKS-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.80
Rot. Bonds5

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

4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 59698734) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
PubChem CID59698734
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(Cn2c(-c3ccncc3)nnc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N4O3S/c1-23-14-5-3-12(4-6-14)11-20-15(13-7-9-17-10-8-13)18-19-16(20)24(2,21)22/h3-10H,11H2,1-2H3
InChIKeyLHEXKNSWOXCVKS-UHFFFAOYSA-N
XLogP1.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine (CID 59698734) is 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine is COc1ccc(Cn2c(-c3ccncc3)nnc2S(C)(=O)=O)cc1.
What is the InChIKey of 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LHEXKNSWOXCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-23-14-5-3-12(4-6-14)11-20-15(13-7-9-17-10-8-13)18-19-16(20)24(2,21)22/h3-10H,11H2,1-2H3.
What are the key properties of 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine?
4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 344.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 59698734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).