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

C17H18N4S — CID 937850

IUPAC3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C17H18N4S/c1-12-6-7-13(2)15(9-12)11-22-17-20-19-16(21(17)3)14-5-4-8-18-10-14/h4-10H,11H2,1-3H3
InChIKeyWEOVSALLQGQGSV-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.79
Rot. Bonds4

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

3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 937850) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID937850
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C17H18N4S/c1-12-6-7-13(2)15(9-12)11-22-17-20-19-16(21(17)3)14-5-4-8-18-10-14/h4-10H,11H2,1-3H3
InChIKeyWEOVSALLQGQGSV-UHFFFAOYSA-N
XLogP3.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764608
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1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 653798
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
N-[2-(2-methylphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941298
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 937850) is 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2C)c1.
What is the InChIKey of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WEOVSALLQGQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-6-7-13(2)15(9-12)11-22-17-20-19-16(21(17)3)14-5-4-8-18-10-14/h4-10H,11H2,1-3H3.
What are the key properties of 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 310.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 937850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).