N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide

C14H18N4O3S — CID 952406

IUPACN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C14H18N4O3S/c1-5-22-14-16-15-9(2)18(14)17-13(19)12-10(20-3)7-6-8-11(12)21-4/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyAAYAFAAEVLRTCO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.10
Rot. Bonds6

About N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide

N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide (PubChem CID 952406) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide
PubChem CID952406
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C14H18N4O3S/c1-5-22-14-16-15-9(2)18(14)17-13(19)12-10(20-3)7-6-8-11(12)21-4/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyAAYAFAAEVLRTCO-UHFFFAOYSA-N
XLogP2.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide (CID 952406) is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide is CCSc1nnc(C)n1NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide?
The InChIKey is AAYAFAAEVLRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-5-22-14-16-15-9(2)18(14)17-13(19)12-10(20-3)7-6-8-11(12)21-4/h6-8H,5H2,1-4H3,(H,17,19).
What are the key properties of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide?
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide has a molecular weight of 322.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 952406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).