5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile

C20H13ClN6S — CID 133492953

IUPAC5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESCc1ccccc1-c1nnc(Sc2cnc(C#N)cn2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN6S/c1-13-4-2-3-5-17(13)19-25-26-20(27(19)16-8-6-14(21)7-9-16)28-18-12-23-15(10-22)11-24-18/h2-9,11-12H,1H3
InChIKeyZWMVOZLYWVBBCY-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.71
Rot. Bonds4

About 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile

5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile (PubChem CID 133492953) has the molecular formula C20H13ClN6S and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile
PubChem CID133492953
Molecular FormulaC20H13ClN6S
Molecular Weight404.89 g/mol
Exact Mass404.06
IUPAC Name5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESCc1ccccc1-c1nnc(Sc2cnc(C#N)cn2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN6S/c1-13-4-2-3-5-17(13)19-25-26-20(27(19)16-8-6-14(21)7-9-16)28-18-12-23-15(10-22)11-24-18/h2-9,11-12H,1H3
InChIKeyZWMVOZLYWVBBCY-UHFFFAOYSA-N
XLogP4.71
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

5-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492994
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433030
6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434098
6-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434118
5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492975
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391974
6-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434106
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile (CID 133492953) is 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile is Cc1ccccc1-c1nnc(Sc2cnc(C#N)cn2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is ZWMVOZLYWVBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6S/c1-13-4-2-3-5-17(13)19-25-26-20(27(19)16-8-6-14(21)7-9-16)28-18-12-23-15(10-22)11-24-18/h2-9,11-12H,1H3.
What are the key properties of 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile?
5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 404.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).