N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H10N4O3S — CID 2374011

IUPACN-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O3S/c16-10(4-19-11-12-5-13-15-11)14-7-1-2-8-9(3-7)18-6-17-8/h1-3,5H,4,6H2,(H,14,16)(H,12,13,15)
InChIKeyKXTGJLMTRWPINW-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.26
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2374011) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2374011
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O3S/c16-10(4-19-11-12-5-13-15-11)14-7-1-2-8-9(3-7)18-6-17-8/h1-3,5H,4,6H2,(H,14,16)(H,12,13,15)
InChIKeyKXTGJLMTRWPINW-UHFFFAOYSA-N
XLogP1.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134187
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135629630
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2374011) is N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is KXTGJLMTRWPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10(4-19-11-12-5-13-15-11)14-7-1-2-8-9(3-7)18-6-17-8/h1-3,5H,4,6H2,(H,14,16)(H,12,13,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 278.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2374011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).