1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H29N5O2S — CID 50774529

IUPAC1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1
InChIInChI=1S/C25H29N5O2S/c1-15(2)13-29-23(32)20-10-9-19(22(31)26-16(3)4)12-21(20)30-24(29)27-28-25(30)33-14-18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,31)
InChIKeyMDTMAGAUNIVQTD-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.44
Rot. Bonds7

About 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774529) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774529
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1
InChIInChI=1S/C25H29N5O2S/c1-15(2)13-29-23(32)20-10-9-19(22(31)26-16(3)4)12-21(20)30-24(29)27-28-25(30)33-14-18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,31)
InChIKeyMDTMAGAUNIVQTD-UHFFFAOYSA-N
XLogP4.44
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298502
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
1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245018
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 46318757
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774408
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
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
3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 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) is 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is MDTMAGAUNIVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-15(2)13-29-23(32)20-10-9-19(22(31)26-16(3)4)12-21(20)30-24(29)27-28-25(30)33-14-18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,31).
What are the key properties of 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).