4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

C15H14N4S — CID 2223773

IUPAC4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1ccccc1CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C15H14N4S/c1-11-4-2-3-5-13(11)10-20-15-17-14(18-19-15)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyPNJOIEGKTZBTEJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.47
Rot. Bonds4

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

4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 2223773) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID2223773
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1ccccc1CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C15H14N4S/c1-11-4-2-3-5-13(11)10-20-15-17-14(18-19-15)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyPNJOIEGKTZBTEJ-UHFFFAOYSA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857218
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
(1R)-1-(2-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 97218588
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 4823316
4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 6458308
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24649280
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 22831334
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8885161

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 2223773) is 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is Cc1ccccc1CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is PNJOIEGKTZBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-11-4-2-3-5-13(11)10-20-15-17-14(18-19-15)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 282.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 2223773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).