2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

C13H16N6O3S — CID 7561808

IUPAC2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2N)cc1
InChIInChI=1S/C13H16N6O3S/c1-2-22-9-5-3-8(4-6-9)11-17-18-13(19(11)15)23-7-10(20)16-12(14)21/h3-6H,2,7,15H2,1H3,(H3,14,16,20,21)
InChIKeyAKJZQDGCQKXOOR-UHFFFAOYSA-N
MW336.38 g/mol
LogP0.34
Rot. Bonds6

About 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (PubChem CID 7561808) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
PubChem CID7561808
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2N)cc1
InChIInChI=1S/C13H16N6O3S/c1-2-22-9-5-3-8(4-6-9)11-17-18-13(19(11)15)23-7-10(20)16-12(14)21/h3-6H,2,7,15H2,1H3,(H3,14,16,20,21)
InChIKeyAKJZQDGCQKXOOR-UHFFFAOYSA-N
XLogP0.34
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 7561812
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7561767
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571663
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (CID 7561808) is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is CCOc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The InChIKey is AKJZQDGCQKXOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-2-22-9-5-3-8(4-6-9)11-17-18-13(19(11)15)23-7-10(20)16-12(14)21/h3-6H,2,7,15H2,1H3,(H3,14,16,20,21).
What are the key properties of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide has a molecular weight of 336.38 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 7561808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).