methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

C21H22N6S2 — CID 169235388

IUPACmethyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCSC(=NSc1cnn(C)n1)N1CC(c2ccccc2)C(c2ccc(C)cc2)=N1
InChIInChI=1S/C21H22N6S2/c1-15-9-11-17(12-10-15)20-18(16-7-5-4-6-8-16)14-27(24-20)21(28-3)25-29-19-13-22-26(2)23-19/h4-13,18H,14H2,1-3H3
InChIKeyPNCFOZUEQOWWLF-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.35
Rot. Bonds4

About methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 169235388) has the molecular formula C21H22N6S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID169235388
Molecular FormulaC21H22N6S2
Molecular Weight422.58 g/mol
Exact Mass422.13
IUPAC Namemethyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCSC(=NSc1cnn(C)n1)N1CC(c2ccccc2)C(c2ccc(C)cc2)=N1
InChIInChI=1S/C21H22N6S2/c1-15-9-11-17(12-10-15)20-18(16-7-5-4-6-8-16)14-27(24-20)21(28-3)25-29-19-13-22-26(2)23-19/h4-13,18H,14H2,1-3H3
InChIKeyPNCFOZUEQOWWLF-UHFFFAOYSA-N
XLogP4.35
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 169235388) is methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is CSC(=NSc1cnn(C)n1)N1CC(c2ccccc2)C(c2ccc(C)cc2)=N1.
What is the InChIKey of methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is PNCFOZUEQOWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S2/c1-15-9-11-17(12-10-15)20-18(16-7-5-4-6-8-16)14-27(24-20)21(28-3)25-29-19-13-22-26(2)23-19/h4-13,18H,14H2,1-3H3.
What are the key properties of methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 422.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 169235388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).