2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C13H15IN4OS — CID 56536668

IUPAC2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1I
InChIInChI=1S/C13H15IN4OS/c1-8-4-3-5-9(11(8)14)12(19)15-7-6-10-16-17-13(20)18(10)2/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyAJDXMARVSODMES-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.36
Rot. Bonds4

About 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56536668) has the molecular formula C13H15IN4OS and a molecular weight of 402.26 g/mol. Its IUPAC name is 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56536668
Molecular FormulaC13H15IN4OS
Molecular Weight402.26 g/mol
Exact Mass402.00
IUPAC Name2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1I
InChIInChI=1S/C13H15IN4OS/c1-8-4-3-5-9(11(8)14)12(19)15-7-6-10-16-17-13(20)18(10)2/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyAJDXMARVSODMES-UHFFFAOYSA-N
XLogP2.36
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56801601
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 56546598
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536569
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 56543801
N-(3-aminobutyl)-2-iodo-3-methylbenzamide
CID 103806260
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56536668) is 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1I.
What is the InChIKey of 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is AJDXMARVSODMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4OS/c1-8-4-3-5-9(11(8)14)12(19)15-7-6-10-16-17-13(20)18(10)2/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,20).
What are the key properties of 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 402.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56536668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).