2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine

C22H21N5S — CID 2037386

IUPAC2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2cnccn2)cc1
InChIInChI=1S/C22H21N5S/c1-15-5-8-19(9-6-15)27-21(20-13-23-10-11-24-20)25-26-22(27)28-14-18-12-16(2)4-7-17(18)3/h4-13H,14H2,1-3H3
InChIKeyGCWZYKAZROHYHH-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.94
Rot. Bonds5

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

2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine (PubChem CID 2037386) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
PubChem CID2037386
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2cnccn2)cc1
InChIInChI=1S/C22H21N5S/c1-15-5-8-19(9-6-15)27-21(20-13-23-10-11-24-20)25-26-22(27)28-14-18-12-16(2)4-7-17(18)3/h4-13H,14H2,1-3H3
InChIKeyGCWZYKAZROHYHH-UHFFFAOYSA-N
XLogP4.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 666707
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
2-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
CID 931943
2-[5-[(3-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyrazine
CID 71449574
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2033552
4-[[4-(4-ethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-methylquinazoline
CID 133443952
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine (CID 2037386) is 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine is Cc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2cnccn2)cc1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is GCWZYKAZROHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S/c1-15-5-8-19(9-6-15)27-21(20-13-23-10-11-24-20)25-26-22(27)28-14-18-12-16(2)4-7-17(18)3/h4-13H,14H2,1-3H3.
What are the key properties of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine?
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 387.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 2037386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).