5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide

C21H22N6O4S — CID 2563699

IUPAC5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-3-27-20(12-5-4-6-16(10-12)31-2)25-26-21(27)32-11-17(28)24-15-8-13(18(22)29)7-14(9-15)19(23)30/h4-10H,3,11H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,28)
InChIKeyIMZRLGZYCUOLMM-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.90
Rot. Bonds9

About 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide

5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide (PubChem CID 2563699) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
PubChem CID2563699
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-3-27-20(12-5-4-6-16(10-12)31-2)25-26-21(27)32-11-17(28)24-15-8-13(18(22)29)7-14(9-15)19(23)30/h4-10H,3,11H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,28)
InChIKeyIMZRLGZYCUOLMM-UHFFFAOYSA-N
XLogP1.90
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2042438
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730642
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 137058547
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4025798
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
2-[[4-ethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 39855316

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide (CID 2563699) is 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide is CCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1cccc(OC)c1.
What is the InChIKey of 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is IMZRLGZYCUOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-3-27-20(12-5-4-6-16(10-12)31-2)25-26-21(27)32-11-17(28)24-15-8-13(18(22)29)7-14(9-15)19(23)30/h4-10H,3,11H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,28).
What are the key properties of 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 454.51 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 2563699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).