N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

C13H16N4O2S — CID 952471

IUPACN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1ccccc1OC
InChIInChI=1S/C13H16N4O2S/c1-4-20-13-15-14-9(2)17(13)16-12(18)10-7-5-6-8-11(10)19-3/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyMVYDSGUWVNXMJY-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.09
Rot. Bonds5

About N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (PubChem CID 952471) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
PubChem CID952471
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1ccccc1OC
InChIInChI=1S/C13H16N4O2S/c1-4-20-13-15-14-9(2)17(13)16-12(18)10-7-5-6-8-11(10)19-3/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyMVYDSGUWVNXMJY-UHFFFAOYSA-N
XLogP2.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The IUPAC name of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (CID 952471) is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.
What is the SMILES notation for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The canonical SMILES for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is CCSc1nnc(C)n1NC(=O)c1ccccc1OC.
What is the InChIKey of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The InChIKey is MVYDSGUWVNXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-20-13-15-14-9(2)17(13)16-12(18)10-7-5-6-8-11(10)19-3/h5-8H,4H2,1-3H3,(H,16,18).
What are the key properties of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide has a molecular weight of 292.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is sourced from PubChem (CID 952471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).