2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H17N5O3S — CID 2100428

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O3S/c1-9-5-12(13(23)7-26-17-19-16(18)20-21-17)10(2)22(9)11-3-4-14-15(6-11)25-8-24-14/h3-6H,7-8H2,1-2H3,(H3,18,19,20,21)
InChIKeyBVAYZCMTEPATOK-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.50
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2100428) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2100428
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O3S/c1-9-5-12(13(23)7-26-17-19-16(18)20-21-17)10(2)22(9)11-3-4-14-15(6-11)25-8-24-14/h3-6H,7-8H2,1-2H3,(H3,18,19,20,21)
InChIKeyBVAYZCMTEPATOK-UHFFFAOYSA-N
XLogP2.50
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2100428) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is BVAYZCMTEPATOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-9-5-12(13(23)7-26-17-19-16(18)20-21-17)10(2)22(9)11-3-4-14-15(6-11)25-8-24-14/h3-6H,7-8H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 371.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).