N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C19H21N5O3S — CID 136637263

IUPACN-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C19H21N5O3S/c1-2-27-15-10-6-4-8-13(15)20-16(25)11-28-19-23-22-18-21-17(26)12-7-3-5-9-14(12)24(18)19/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,20,25)(H,21,22,26)
InChIKeyQNRDGSPZWIKQHK-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.43
Rot. Bonds6

About N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 136637263) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID136637263
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C19H21N5O3S/c1-2-27-15-10-6-4-8-13(15)20-16(25)11-28-19-23-22-18-21-17(26)12-7-3-5-9-14(12)24(18)19/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,20,25)(H,21,22,26)
InChIKeyQNRDGSPZWIKQHK-UHFFFAOYSA-N
XLogP2.43
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637251
N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637262
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637295
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669
N-(2-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019212
1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 137253156
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
N-(2-ethoxyphenyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595241
2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 3229011
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135831742
1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637235

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 136637263) is N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is QNRDGSPZWIKQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-2-27-15-10-6-4-8-13(15)20-16(25)11-28-19-23-22-18-21-17(26)12-7-3-5-9-14(12)24(18)19/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,20,25)(H,21,22,26).
What are the key properties of N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).