N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C26H29N5O2S — CID 42971400

IUPACN-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12)C1CCCCC1
InChIInChI=1S/C26H29N5O2S/c1-3-29(19-9-5-4-6-10-19)23(32)17-34-26-28-27-25-30(20-15-13-18(2)14-16-20)24(33)21-11-7-8-12-22(21)31(25)26/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3
InChIKeyYLSDMAORVDMPHE-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.62
Rot. Bonds6

About N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 42971400) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID42971400
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12)C1CCCCC1
InChIInChI=1S/C26H29N5O2S/c1-3-29(19-9-5-4-6-10-19)23(32)17-34-26-28-27-25-30(20-15-13-18(2)14-16-20)24(33)21-11-7-8-12-22(21)31(25)26/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3
InChIKeyYLSDMAORVDMPHE-UHFFFAOYSA-N
XLogP4.62
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 24576394
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775697
N-cyclohexyl-N-ethyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4835788
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55308391
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
4-(4-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60564815
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4828626
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55863317
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 42971400) is N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is YLSDMAORVDMPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-3-29(19-9-5-4-6-10-19)23(32)17-34-26-28-27-25-30(20-15-13-18(2)14-16-20)24(33)21-11-7-8-12-22(21)31(25)26/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 42971400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).