1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H17N5OS2 — CID 2492971

IUPAC1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C20H17N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h3-10H,2,11-12H2,1H3
InChIKeySNGBUPRRCXXPHP-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.36
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2492971) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2492971
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C20H17N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h3-10H,2,11-12H2,1H3
InChIKeySNGBUPRRCXXPHP-UHFFFAOYSA-N
XLogP4.36
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

3-Amino-2-[3-(4-benzothiazol-2-ylpiperazin-1-yl)propylthio]-5,6-dimethyl-3h-thieno[2,3-d]pyrimidin-4-one
CID 23155946
1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
CID 71625302
Retro-2.1
CID 73671928
N-[2-(4-allyl-5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 2232196
1-(1,3-Benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2371396
2-{1-[3-(1,3-benzothiazol-2-yl)-4-oxo-3,4-dihydro-2-quinazolinyl]propyl}-1H-isoindole-1,3(2H)-dione
CID 2948068
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2998944
(2S)-6-fluoro-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
CID 73671288
2-[5-(2-Methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 71625653
(3-(benzo[d]thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-fluorophenyl)methanone
CID 53482327
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2375409
2-(4-Ethyl-5-oxo-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-1-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655379

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2492971) is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SNGBUPRRCXXPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 407.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2492971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).