(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide

C12H13N5S — CID 13360582

IUPAC(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide
SMILESCSc1nc(N(C#N)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C12H13N5S/c1-9-4-6-10(7-5-9)17(8-13)12-14-11(18-3)15-16(12)2/h4-7H,1-3H3
InChIKeyGWMANYQEHQSXDT-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.46
Rot. Bonds3

About (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide

(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide (PubChem CID 13360582) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide.

Molecular Properties

Compound Name(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide
PubChem CID13360582
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide
SMILESCSc1nc(N(C#N)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C12H13N5S/c1-9-4-6-10(7-5-9)17(8-13)12-14-11(18-3)15-16(12)2/h4-7H,1-3H3
InChIKeyGWMANYQEHQSXDT-UHFFFAOYSA-N
XLogP2.46
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide?
The IUPAC name of (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide (CID 13360582) is (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide.
What is the SMILES notation for (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide?
The canonical SMILES for (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide is CSc1nc(N(C#N)c2ccc(C)cc2)n(C)n1.
What is the InChIKey of (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide?
The InChIKey is GWMANYQEHQSXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-9-4-6-10(7-5-9)17(8-13)12-14-11(18-3)15-16(12)2/h4-7H,1-3H3.
What are the key properties of (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide?
(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide has a molecular weight of 259.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-(4-methylphenyl)cyanamide is sourced from PubChem (CID 13360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).