4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H27N5O2S — CID 71846128

IUPAC4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCC3CCCN3C)nnc12
InChIInChI=1S/C20H27N5O2S/c1-23-11-5-7-15(23)10-14-28-20-22-21-19-24(12-6-13-27-2)18(26)16-8-3-4-9-17(16)25(19)20/h3-4,8-9,15H,5-7,10-14H2,1-2H3
InChIKeyCYZAKMRMNGPLMJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.66
Rot. Bonds8

About 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 71846128) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID71846128
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCC3CCCN3C)nnc12
InChIInChI=1S/C20H27N5O2S/c1-23-11-5-7-15(23)10-14-28-20-22-21-19-24(12-6-13-27-2)18(26)16-8-3-4-9-17(16)25(19)20/h3-4,8-9,15H,5-7,10-14H2,1-2H3
InChIKeyCYZAKMRMNGPLMJ-UHFFFAOYSA-N
XLogP2.66
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 31432680
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CID 41432474
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CID 39527532
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CID 55841015
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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 71846128) is 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCCC3CCCN3C)nnc12.
What is the InChIKey of 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CYZAKMRMNGPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-23-11-5-7-15(23)10-14-28-20-22-21-19-24(12-6-13-27-2)18(26)16-8-3-4-9-17(16)25(19)20/h3-4,8-9,15H,5-7,10-14H2,1-2H3.
What are the key properties of 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 401.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 71846128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).