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

C15H18N4O3S — CID 855575

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C15H18N4O3S/c1-9(2)14-17-18-15(19(14)3)23-7-13(20)16-10-4-5-11-12(6-10)22-8-21-11/h4-6,9H,7-8H2,1-3H3,(H,16,20)
InChIKeyDFKHTKHFZZNZLW-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.40
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 855575) 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-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID855575
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C15H18N4O3S/c1-9(2)14-17-18-15(19(14)3)23-7-13(20)16-10-4-5-11-12(6-10)22-8-21-11/h4-6,9H,7-8H2,1-3H3,(H,16,20)
InChIKeyDFKHTKHFZZNZLW-UHFFFAOYSA-N
XLogP2.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 710260
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CID 861220
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-(3,4-Dimethoxyphenyl)-2-((4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 662382
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652351
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
N-(3,4-dimethoxyphenyl)-2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666260
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2214925
N-(1,3-benzodioxol-5-yl)-2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 665416
N-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 855575) is N-(1,3-benzodioxol-5-yl)-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-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DFKHTKHFZZNZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(2)14-17-18-15(19(14)3)23-7-13(20)16-10-4-5-11-12(6-10)22-8-21-11/h4-6,9H,7-8H2,1-3H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 334.40 g/mol, XLogP of 2.40, 5 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-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 855575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).