2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid

C19H24N4O2 — CID 167954999

IUPAC2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CN2CCCCCC2/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H24N4O2/c24-19(25)15-23-14-17(20-21-23)13-22-12-6-2-5-9-18(22)11-10-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14,18H,2,5-6,9,12-13,15H2,(H,24,25)/b11-10+
InChIKeyWEMKDGRVQAGLHY-ZHACJKMWSA-N
MW340.43 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid

2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid (PubChem CID 167954999) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid
PubChem CID167954999
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CN2CCCCCC2/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H24N4O2/c24-19(25)15-23-14-17(20-21-23)13-22-12-6-2-5-9-18(22)11-10-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14,18H,2,5-6,9,12-13,15H2,(H,24,25)/b11-10+
InChIKeyWEMKDGRVQAGLHY-ZHACJKMWSA-N
XLogP2.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-cyclohexylpyrrolidin-1-yl)methyl]triazol-1-yl]acetic acid
CID 154763081
5-[[2-(2-phenylethenyl)pyrrolidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 154747168
1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
CID 146135008
7-[[(2S)-2-[(E)-2-phenylethenyl]pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 124729291
7-[[2-(2-phenylethenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 126799901
5-[[2-[(E)-2-phenylethenyl]pyrrolidin-1-yl]methyl]-1-propan-2-yltetrazole
CID 75451554
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341
4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid
CID 122022245
2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 56918216
2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid
CID 115458808
2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)piperidine
CID 11723464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid (CID 167954999) is 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CN2CCCCCC2/C=C/c2ccccc2)nn1.
What is the InChIKey of 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid?
The InChIKey is WEMKDGRVQAGLHY-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-19(25)15-23-14-17(20-21-23)13-22-12-6-2-5-9-18(22)11-10-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14,18H,2,5-6,9,12-13,15H2,(H,24,25)/b11-10+.
What are the key properties of 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid has a molecular weight of 340.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-2-phenylethenyl]azepan-1-yl]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 167954999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).