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

C14H18N4O2S — CID 952624

IUPACN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cccc(C)c1OC
InChIInChI=1S/C14H18N4O2S/c1-5-21-14-16-15-10(3)18(14)17-13(19)11-8-6-7-9(2)12(11)20-4/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyCZCDCNVKXJYAQS-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.40
Rot. Bonds5

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

N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide (PubChem CID 952624) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide
PubChem CID952624
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cccc(C)c1OC
InChIInChI=1S/C14H18N4O2S/c1-5-21-14-16-15-10(3)18(14)17-13(19)11-8-6-7-9(2)12(11)20-4/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyCZCDCNVKXJYAQS-UHFFFAOYSA-N
XLogP2.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.40
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-methoxy-3-methylbenzamide?
The IUPAC name of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide (CID 952624) is N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide is CCSc1nnc(C)n1NC(=O)c1cccc(C)c1OC.
What is the InChIKey of N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide?
The InChIKey is CZCDCNVKXJYAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-5-21-14-16-15-10(3)18(14)17-13(19)11-8-6-7-9(2)12(11)20-4/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-methoxy-3-methylbenzamide?
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide has a molecular weight of 306.39 g/mol, XLogP of 2.40, 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-methoxy-3-methylbenzamide is sourced from PubChem (CID 952624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).