N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C17H16N4OS2 — CID 20597713

IUPACN-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCSc1ccc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)cc1
InChIInChI=1S/C17H16N4OS2/c1-23-15-7-5-14(6-8-15)20-16(22)13-4-2-3-12(9-13)10-24-17-18-11-19-21-17/h2-9,11H,10H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyAJGZWOPYMHQDCK-UHFFFAOYSA-N
MW356.48 g/mol
LogP4.07
Rot. Bonds6

About N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 20597713) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID20597713
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC NameN-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCSc1ccc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)cc1
InChIInChI=1S/C17H16N4OS2/c1-23-15-7-5-14(6-8-15)20-16(22)13-4-2-3-12(9-13)10-24-17-18-11-19-21-17/h2-9,11H,10H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyAJGZWOPYMHQDCK-UHFFFAOYSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 20597713) is N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CSc1ccc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is AJGZWOPYMHQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-23-15-7-5-14(6-8-15)20-16(22)13-4-2-3-12(9-13)10-24-17-18-11-19-21-17/h2-9,11H,10H2,1H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 356.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).