4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid

C15H17N3O2S — CID 62703123

IUPAC4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnc3n2CCCCC3)c1
InChIInChI=1S/C15H17N3O2S/c1-10-6-7-11(14(19)20)12(9-10)21-15-17-16-13-5-3-2-4-8-18(13)15/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyPFBWJAYUWFRIEZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.16
Rot. Bonds3

About 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid

4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid (PubChem CID 62703123) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
PubChem CID62703123
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnc3n2CCCCC3)c1
InChIInChI=1S/C15H17N3O2S/c1-10-6-7-11(14(19)20)12(9-10)21-15-17-16-13-5-3-2-4-8-18(13)15/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyPFBWJAYUWFRIEZ-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid with MolForge

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Related Compounds

(2S)-1-(2,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 7877066
1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
CID 104529411
2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
CID 115547454
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 78951716
1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 63814142
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
CID 80869993
2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
CID 62947381

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid?
The IUPAC name of 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid (CID 62703123) is 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid is Cc1ccc(C(=O)O)c(Sc2nnc3n2CCCCC3)c1.
What is the InChIKey of 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid?
The InChIKey is PFBWJAYUWFRIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-6-7-11(14(19)20)12(9-10)21-15-17-16-13-5-3-2-4-8-18(13)15/h6-7,9H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid?
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid has a molecular weight of 303.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid is sourced from PubChem (CID 62703123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).