1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H29N5O2S — CID 17486728

IUPAC1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC3CN(Cc4ccccc4)CCO3)nnc12
InChIInChI=1S/C25H29N5O2S/c1-2-3-13-29-23(31)21-11-7-8-12-22(21)30-24(29)26-27-25(30)33-18-20-17-28(14-15-32-20)16-19-9-5-4-6-10-19/h4-12,20H,2-3,13-18H2,1H3
InChIKeyIGJKFMQVAXHPPC-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.84
Rot. Bonds8

About 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17486728) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID17486728
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC3CN(Cc4ccccc4)CCO3)nnc12
InChIInChI=1S/C25H29N5O2S/c1-2-3-13-29-23(31)21-11-7-8-12-22(21)30-24(29)26-27-25(30)33-18-20-17-28(14-15-32-20)16-19-9-5-4-6-10-19/h4-12,20H,2-3,13-18H2,1H3
InChIKeyIGJKFMQVAXHPPC-UHFFFAOYSA-N
XLogP3.84
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24576397
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42890147
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
4-butyl-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685029
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17486728) is 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SCC3CN(Cc4ccccc4)CCO3)nnc12.
What is the InChIKey of 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IGJKFMQVAXHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-2-3-13-29-23(31)21-11-7-8-12-22(21)30-24(29)26-27-25(30)33-18-20-17-28(14-15-32-20)16-19-9-5-4-6-10-19/h4-12,20H,2-3,13-18H2,1H3.
What are the key properties of 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 463.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).