2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C14H17N3S — CID 82567490

IUPAC2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCSc1ccccc1Cc1nc2n(n1)CCCC2
InChIInChI=1S/C14H17N3S/c1-18-12-7-3-2-6-11(12)10-13-15-14-8-4-5-9-17(14)16-13/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyJRVOMUUQSVUKOK-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.93
Rot. Bonds3

About 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 82567490) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID82567490
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCSc1ccccc1Cc1nc2n(n1)CCCC2
InChIInChI=1S/C14H17N3S/c1-18-12-7-3-2-6-11(12)10-13-15-14-8-4-5-9-17(14)16-13/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyJRVOMUUQSVUKOK-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 82567490) is 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is CSc1ccccc1Cc1nc2n(n1)CCCC2.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is JRVOMUUQSVUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-18-12-7-3-2-6-11(12)10-13-15-14-8-4-5-9-17(14)16-13/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 259.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 82567490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).