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

C17H15N5O3S — CID 1264941

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H15N5O3S/c18-22-16(11-4-2-1-3-5-11)20-21-17(22)26-9-15(23)19-12-6-7-13-14(8-12)25-10-24-13/h1-8H,9-10,18H2,(H,19,23)
InChIKeyCRSJAIFWVRTMPP-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.12
Rot. Bonds5

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

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 1264941) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID1264941
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H15N5O3S/c18-22-16(11-4-2-1-3-5-11)20-21-17(22)26-9-15(23)19-12-6-7-13-14(8-12)25-10-24-13/h1-8H,9-10,18H2,(H,19,23)
InChIKeyCRSJAIFWVRTMPP-UHFFFAOYSA-N
XLogP2.12
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2214925
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
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
N-Benzo[1,3]dioxol-5-yl-2-[5-(2-methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646452
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 649735
N-Benzo[1,3]dioxol-5-yl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651696
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 662994
2-{[4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 663055

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 1264941) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is CRSJAIFWVRTMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-22-16(11-4-2-1-3-5-11)20-21-17(22)26-9-15(23)19-12-6-7-13-14(8-12)25-10-24-13/h1-8H,9-10,18H2,(H,19,23).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 369.41 g/mol, XLogP of 2.12, 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 1264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).