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

C26H31N5O2S — CID 122245018

IUPAC1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C26H31N5O2S/c1-17(2)12-13-30-24(33)21-11-10-20(23(32)27-15-18(3)4)14-22(21)31-25(30)28-29-26(31)34-16-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,27,32)
InChIKeyXBPHUJINZGZJSH-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.77
Rot. Bonds9

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

1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 122245018) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID122245018
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C26H31N5O2S/c1-17(2)12-13-30-24(33)21-11-10-20(23(32)27-15-18(3)4)14-22(21)31-25(30)28-29-26(31)34-16-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,27,32)
InChIKeyXBPHUJINZGZJSH-UHFFFAOYSA-N
XLogP4.77
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774408
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-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-(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-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529
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-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245006
2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774890
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
4-benzyl-2-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775311
N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517431
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

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 122245018) is 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3ccccc3)nnc12.
What is the InChIKey of 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is XBPHUJINZGZJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17(2)12-13-30-24(33)21-11-10-20(23(32)27-15-18(3)4)14-22(21)31-25(30)28-29-26(31)34-16-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,27,32).
What are the key properties of 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 122245018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).