N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

C15H16N6OS2 — CID 6493805

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nnn(-c3cccc(C)c3)c2C)s1
InChIInChI=1S/C15H16N6OS2/c1-4-23-15-19-18-14(24-15)16-13(22)12-10(3)21(20-17-12)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,16,18,22)
InChIKeyKFTCELHUSLZTRA-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.10
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 6493805) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID6493805
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nnn(-c3cccc(C)c3)c2C)s1
InChIInChI=1S/C15H16N6OS2/c1-4-23-15-19-18-14(24-15)16-13(22)12-10(3)21(20-17-12)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,16,18,22)
InChIKeyKFTCELHUSLZTRA-UHFFFAOYSA-N
XLogP3.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55857715
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-(2,5-dimethylphenyl)-1-(3-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516245
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854818
3-methyl-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3290505
1-(5-chloro-2-methylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyltriazole-4-carboxamide
CID 9151580
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837274

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (CID 6493805) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is CCSc1nnc(NC(=O)c2nnn(-c3cccc(C)c3)c2C)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is KFTCELHUSLZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/c1-4-23-15-19-18-14(24-15)16-13(22)12-10(3)21(20-17-12)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,16,18,22).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 360.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6493805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).