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

C15H18N4O3S — CID 6460226

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC
InChIInChI=1S/C15H18N4O3S/c1-3-13-17-18-15(19(13)4-2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKeyUJCHZYUQTBIGJC-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.32
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6460226) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6460226
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC
InChIInChI=1S/C15H18N4O3S/c1-3-13-17-18-15(19(13)4-2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKeyUJCHZYUQTBIGJC-UHFFFAOYSA-N
XLogP2.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6460226) is N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UJCHZYUQTBIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-13-17-18-15(19(13)4-2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 334.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6460226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).