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

C16H20N4O3S — CID 1451366

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C16H20N4O3S/c1-10(2)15-18-19-16(20(15)3)24-8-14(21)17-7-11-4-5-12-13(6-11)23-9-22-12/h4-6,10H,7-9H2,1-3H3,(H,17,21)
InChIKeyDRGJUOXSJYWXLW-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.08
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1451366) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1451366
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C16H20N4O3S/c1-10(2)15-18-19-16(20(15)3)24-8-14(21)17-7-11-4-5-12-13(6-11)23-9-22-12/h4-6,10H,7-9H2,1-3H3,(H,17,21)
InChIKeyDRGJUOXSJYWXLW-UHFFFAOYSA-N
XLogP2.08
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.08
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-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1451366) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DRGJUOXSJYWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(2)15-18-19-16(20(15)3)24-8-14(21)17-7-11-4-5-12-13(6-11)23-9-22-12/h4-6,10H,7-9H2,1-3H3,(H,17,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 2.08, 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-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1451366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).