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

C18H19N5O3S — CID 136637262

IUPACN-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCCC4)cc1
InChIInChI=1S/C18H19N5O3S/c1-26-12-8-6-11(7-9-12)19-15(24)10-27-18-22-21-17-20-16(25)13-4-2-3-5-14(13)23(17)18/h6-9H,2-5,10H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyUEWPHTYHSVVNRS-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.04
Rot. Bonds5

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

N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 136637262) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID136637262
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCCC4)cc1
InChIInChI=1S/C18H19N5O3S/c1-26-12-8-6-11(7-9-12)19-15(24)10-27-18-22-21-17-20-16(25)13-4-2-3-5-14(13)23(17)18/h6-9H,2-5,10H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyUEWPHTYHSVVNRS-UHFFFAOYSA-N
XLogP2.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.04
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-(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
N-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870196
1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 137253156
1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637235
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870225
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 86261888
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(4-methoxyphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-5-yl)sulfanyl]acetamide
CID 3823586
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-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-(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) is N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCCC4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is UEWPHTYHSVVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-26-12-8-6-11(7-9-12)19-15(24)10-27-18-22-21-17-20-16(25)13-4-2-3-5-14(13)23(17)18/h6-9H,2-5,10H2,1H3,(H,19,24)(H,20,21,25).
What are the key properties of N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-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 385.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-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 136637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).