2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide

C15H18N4O4S — CID 91761141

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCc1nc(SCCNC(=O)C(C)Oc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H18N4O4S/c1-9(23-11-3-4-12-13(7-11)22-8-21-12)14(20)16-5-6-24-15-17-10(2)18-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyDENAEVCVYPKXKP-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.52
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide

2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (PubChem CID 91761141) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
PubChem CID91761141
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCc1nc(SCCNC(=O)C(C)Oc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H18N4O4S/c1-9(23-11-3-4-12-13(7-11)22-8-21-12)14(20)16-5-6-24-15-17-10(2)18-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyDENAEVCVYPKXKP-UHFFFAOYSA-N
XLogP1.52
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
CID 91791914
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
CID 91791842
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
5-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 118791795
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (CID 91761141) is 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is Cc1nc(SCCNC(=O)C(C)Oc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The InChIKey is DENAEVCVYPKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-9(23-11-3-4-12-13(7-11)22-8-21-12)14(20)16-5-6-24-15-17-10(2)18-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide has a molecular weight of 350.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is sourced from PubChem (CID 91761141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).