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

C16H16N4OS — CID 937030

IUPAC4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1cccc(CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C16H16N4OS/c1-20-15(13-6-8-17-9-7-13)18-19-16(20)22-11-12-4-3-5-14(10-12)21-2/h3-10H,11H2,1-2H3
InChIKeySQBQDPAKZGDYPF-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.18
Rot. Bonds5

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

4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 937030) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID937030
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1cccc(CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C16H16N4OS/c1-20-15(13-6-8-17-9-7-13)18-19-16(20)22-11-12-4-3-5-14(10-12)21-2/h3-10H,11H2,1-2H3
InChIKeySQBQDPAKZGDYPF-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 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 937030) is 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is COc1cccc(CSc2nnc(-c3ccncc3)n2C)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SQBQDPAKZGDYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-20-15(13-6-8-17-9-7-13)18-19-16(20)22-11-12-4-3-5-14(10-12)21-2/h3-10H,11H2,1-2H3.
What are the key properties of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]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 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).