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

C18H19N5O3S — CID 2659819

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O3S/c1-10-5-13(14(24)8-27-18-20-17(19)21-22-18)11(2)23(10)7-12-3-4-15-16(6-12)26-9-25-15/h3-6H,7-9H2,1-2H3,(H3,19,20,21,22)
InChIKeyQFYVYXJAANOUOD-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.56
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2659819) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2659819
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O3S/c1-10-5-13(14(24)8-27-18-20-17(19)21-22-18)11(2)23(10)7-12-3-4-15-16(6-12)26-9-25-15/h3-6H,7-9H2,1-2H3,(H3,19,20,21,22)
InChIKeyQFYVYXJAANOUOD-UHFFFAOYSA-N
XLogP2.56
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-ylmethyl)-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-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2659819) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QFYVYXJAANOUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10-5-13(14(24)8-27-18-20-17(19)21-22-18)11(2)23(10)7-12-3-4-15-16(6-12)26-9-25-15/h3-6H,7-9H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 2.56, 6 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-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2659819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).