N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide

C17H16N4OS — CID 944986

IUPACN-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C
InChIInChI=1S/C17H16N4OS/c1-21-15(19-20-17(21)23-2)13-9-6-10-14(11-13)18-16(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,22)
InChIKeyLQEIQESQQCQWIC-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.46
Rot. Bonds4

About N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide (PubChem CID 944986) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
PubChem CID944986
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C
InChIInChI=1S/C17H16N4OS/c1-21-15(19-20-17(21)23-2)13-9-6-10-14(11-13)18-16(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,22)
InChIKeyLQEIQESQQCQWIC-UHFFFAOYSA-N
XLogP3.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The IUPAC name of N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide (CID 944986) is N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The canonical SMILES for N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide is CSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C.
What is the InChIKey of N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The InChIKey is LQEIQESQQCQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21-15(19-20-17(21)23-2)13-9-6-10-14(11-13)18-16(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,22).
What are the key properties of N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide?
N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide has a molecular weight of 324.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 944986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).