2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

C20H23N5O3S — CID 39949474

IUPAC2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)c1
InChIInChI=1S/C20H23N5O3S/c1-4-13-6-5-7-14(10-13)22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)11-17(16)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)
InChIKeyCQOQIOIAPHNHDX-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.97
Rot. Bonds8

About 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (PubChem CID 39949474) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
PubChem CID39949474
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)c1
InChIInChI=1S/C20H23N5O3S/c1-4-13-6-5-7-14(10-13)22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)11-17(16)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)
InChIKeyCQOQIOIAPHNHDX-UHFFFAOYSA-N
XLogP2.97
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 8851601
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7388018
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
N-(3-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2399177
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685111
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8647614
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 5184525
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (CID 39949474) is 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The InChIKey is CQOQIOIAPHNHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-13-6-5-7-14(10-13)22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)11-17(16)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 39949474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).