N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H29N5O3S — CID 50774408

IUPACN,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)c4ccccc4)n3c2c1
InChIInChI=1S/C26H29N5O3S/c1-16(2)13-27-23(33)19-10-11-20-21(12-19)31-25(30(24(20)34)14-17(3)4)28-29-26(31)35-15-22(32)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,27,33)
InChIKeyVBGTXCGSQGAGRV-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.06
Rot. Bonds9

About N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774408) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774408
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)c4ccccc4)n3c2c1
InChIInChI=1S/C26H29N5O3S/c1-16(2)13-27-23(33)19-10-11-20-21(12-19)31-25(30(24(20)34)14-17(3)4)28-29-26(31)35-15-22(32)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,27,33)
InChIKeyVBGTXCGSQGAGRV-UHFFFAOYSA-N
XLogP4.06
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Related Compounds

1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774432
1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 46318757
1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774433
1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245018
N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92867702
1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774541
N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774583
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
1-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774567
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511864
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474

Frequently Asked Questions

What is the IUPAC name of N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774408) is N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)c4ccccc4)n3c2c1.
What is the InChIKey of N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is VBGTXCGSQGAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16(2)13-27-23(33)19-10-11-20-21(12-19)31-25(30(24(20)34)14-17(3)4)28-29-26(31)35-15-22(32)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,27,33).
What are the key properties of N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).