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

C17H14ClN5O3S — CID 4679705

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c18-11-3-1-2-10(6-11)16-21-22-17(23(16)19)27-8-15(24)20-12-4-5-13-14(7-12)26-9-25-13/h1-7H,8-9,19H2,(H,20,24)
InChIKeyQWUMITUWJQXYLA-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.77
Rot. Bonds5

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

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 4679705) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID4679705
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c18-11-3-1-2-10(6-11)16-21-22-17(23(16)19)27-8-15(24)20-12-4-5-13-14(7-12)26-9-25-13/h1-7H,8-9,19H2,(H,20,24)
InChIKeyQWUMITUWJQXYLA-UHFFFAOYSA-N
XLogP2.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide with MolForge

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 665136
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5175650
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119342
N-(1,3-benzodioxol-5-yl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665192
N-(1,3-benzodioxol-5-yl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665367
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1242202
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-1,3-benzodioxol-5-ylacetamide
CID 1264941
N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2096639
2-((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 2128696
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 3635143
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5066968

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 4679705) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is QWUMITUWJQXYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c18-11-3-1-2-10(6-11)16-21-22-17(23(16)19)27-8-15(24)20-12-4-5-13-14(7-12)26-9-25-13/h1-7H,8-9,19H2,(H,20,24).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 403.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 4679705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).