N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C19H15ClN4O4S — CID 135634796

IUPACN-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN4O4S/c20-13-4-2-1-3-11(13)7-14-18(26)22-19(24-23-14)29-9-17(25)21-12-5-6-15-16(8-12)28-10-27-15/h1-6,8H,7,9-10H2,(H,21,25)(H,22,24,26)
InChIKeyJLFQZEKVRPHOQF-UHFFFAOYSA-N
MW430.87 g/mol
LogP2.87
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135634796) has the molecular formula C19H15ClN4O4S and a molecular weight of 430.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135634796
Molecular FormulaC19H15ClN4O4S
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN4O4S/c20-13-4-2-1-3-11(13)7-14-18(26)22-19(24-23-14)29-9-17(25)21-12-5-6-15-16(8-12)28-10-27-15/h1-6,8H,7,9-10H2,(H,21,25)(H,22,24,26)
InChIKeyJLFQZEKVRPHOQF-UHFFFAOYSA-N
XLogP2.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135629630
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CID 135713712
N-(1,3-benzodioxol-5-yl)-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135922222
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135446521
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686541
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951345

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135634796) is N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is JLFQZEKVRPHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S/c20-13-4-2-1-3-11(13)7-14-18(26)22-19(24-23-14)29-9-17(25)21-12-5-6-15-16(8-12)28-10-27-15/h1-6,8H,7,9-10H2,(H,21,25)(H,22,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 430.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135634796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).