2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid

C14H16N4O2S — CID 91927559

IUPAC2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
SMILESCCCn1c2ccccc2n2c(SC(C)C(=O)O)nnc12
InChIInChI=1S/C14H16N4O2S/c1-3-8-17-10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)12(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyWCDPOEYRILAQHE-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.66
Rot. Bonds5

About 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid

2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid (PubChem CID 91927559) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
PubChem CID91927559
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
SMILESCCCn1c2ccccc2n2c(SC(C)C(=O)O)nnc12
InChIInChI=1S/C14H16N4O2S/c1-3-8-17-10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)12(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyWCDPOEYRILAQHE-UHFFFAOYSA-N
XLogP2.66
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid
CID 2772829
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623514
1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511821
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 41051130
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate
CID 71891517
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2493212
2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid (CID 91927559) is 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid is CCCn1c2ccccc2n2c(SC(C)C(=O)O)nnc12.
What is the InChIKey of 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The InChIKey is WCDPOEYRILAQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-8-17-10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)12(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid has a molecular weight of 304.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91927559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).