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

C13H16N4OS — CID 852656

IUPAC3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H16N4OS/c1-9-4-3-5-10(8-9)12(18)14-7-6-11-15-16-13(19)17(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyWUPMVGNHKXZWHA-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.76
Rot. Bonds4

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

3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 852656) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID852656
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H16N4OS/c1-9-4-3-5-10(8-9)12(18)14-7-6-11-15-16-13(19)17(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyWUPMVGNHKXZWHA-UHFFFAOYSA-N
XLogP1.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 852656) is 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 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)c1.
What is the InChIKey of 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is WUPMVGNHKXZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-4-3-5-10(8-9)12(18)14-7-6-11-15-16-13(19)17(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,19).
What are the key properties of 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 276.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 852656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).