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

C17H16N6O3S — CID 662597

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1
InChIInChI=1S/C17H16N6O3S/c1-2-23-16(12-8-18-5-6-19-12)21-22-17(23)27-9-15(24)20-11-3-4-13-14(7-11)26-10-25-13/h3-8H,2,9-10H2,1H3,(H,20,24)
InChIKeyGNKQPUOUAVQFMZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.21
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 662597) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID662597
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1
InChIInChI=1S/C17H16N6O3S/c1-2-23-16(12-8-18-5-6-19-12)21-22-17(23)27-9-15(24)20-11-3-4-13-14(7-11)26-10-25-13/h3-8H,2,9-10H2,1H3,(H,20,24)
InChIKeyGNKQPUOUAVQFMZ-UHFFFAOYSA-N
XLogP2.21
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 662597) is N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GNKQPUOUAVQFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-2-23-16(12-8-18-5-6-19-12)21-22-17(23)27-9-15(24)20-11-3-4-13-14(7-11)26-10-25-13/h3-8H,2,9-10H2,1H3,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 384.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 662597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).