2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid

C20H19N3O2S — CID 87924971

IUPAC2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC#CC1=CN(S)NN1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-3-6-17-14-23(26)21-22(17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14,21,26H,2,13H2,1H3,(H,24,25)
InChIKeyJDUWEMDNQYSWFC-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 87924971) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID87924971
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC#CC1=CN(S)NN1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-3-6-17-14-23(26)21-22(17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14,21,26H,2,13H2,1H3,(H,24,25)
InChIKeyJDUWEMDNQYSWFC-UHFFFAOYSA-N
XLogP3.69
TPSA55.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-but-1-ynyl-1-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91395751
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385430
2-(4-octylphenyl)benzoic acid
CID 23035037
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
CID 125014660
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid (CID 87924971) is 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid is CCC#CC1=CN(S)NN1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is JDUWEMDNQYSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-3-6-17-14-23(26)21-22(17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14,21,26H,2,13H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 365.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 87924971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).