4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid

C20H21N3O2 — CID 178096883

IUPAC4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cc3)nnc21
InChIInChI=1S/C20H21N3O2/c1-19(2)11-12-20(3,4)17-16(19)21-15(22-23-17)10-7-13-5-8-14(9-6-13)18(24)25/h5-6,8-9H,11-12H2,1-4H3,(H,24,25)
InChIKeyRGGKNIGJQLKRKX-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.32
Rot. Bonds1

About 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid

4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid (PubChem CID 178096883) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid
PubChem CID178096883
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cc3)nnc21
InChIInChI=1S/C20H21N3O2/c1-19(2)11-12-20(3,4)17-16(19)21-15(22-23-17)10-7-13-5-8-14(9-6-13)18(24)25/h5-6,8-9H,11-12H2,1-4H3,(H,24,25)
InChIKeyRGGKNIGJQLKRKX-UHFFFAOYSA-N
XLogP3.32
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
CID 164763898
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
CID 22619432
4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 178096887
4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid
CID 66560360
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
CID 19962322
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 123247240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid (CID 178096883) is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid is CC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cc3)nnc21.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid?
The InChIKey is RGGKNIGJQLKRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-19(2)11-12-20(3,4)17-16(19)21-15(22-23-17)10-7-13-5-8-14(9-6-13)18(24)25/h5-6,8-9H,11-12H2,1-4H3,(H,24,25).
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid?
4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 178096883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).