4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid

C20H16ClN3O3 — CID 121271425

IUPAC4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2Cl)c(CCCn2cncn2)c1
InChIInChI=1S/C20H16ClN3O3/c21-19-11-18(25)8-7-15(19)5-3-14-4-6-17(20(26)27)10-16(14)2-1-9-24-13-22-12-23-24/h4,6-8,10-13,25H,1-2,9H2,(H,26,27)
InChIKeyPHFADCKWYJXPFK-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.37
Rot. Bonds5

About 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid

4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid (PubChem CID 121271425) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid
PubChem CID121271425
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2Cl)c(CCCn2cncn2)c1
InChIInChI=1S/C20H16ClN3O3/c21-19-11-18(25)8-7-15(19)5-3-14-4-6-17(20(26)27)10-16(14)2-1-9-24-13-22-12-23-24/h4,6-8,10-13,25H,1-2,9H2,(H,26,27)
InChIKeyPHFADCKWYJXPFK-UHFFFAOYSA-N
XLogP3.37
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
1-(3,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 10038017
4-bromo-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 107812375
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
CID 118560094
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
copper;2-carboxy-5-nitrobenzene-1,3-dicarboxylate;1-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 72946016
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol
CID 163672266
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid?
The IUPAC name of 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid (CID 121271425) is 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid?
The canonical SMILES for 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(O)cc2Cl)c(CCCn2cncn2)c1.
What is the InChIKey of 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid?
The InChIKey is PHFADCKWYJXPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-19-11-18(25)8-7-15(19)5-3-14-4-6-17(20(26)27)10-16(14)2-1-9-24-13-22-12-23-24/h4,6-8,10-13,25H,1-2,9H2,(H,26,27).
What are the key properties of 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid?
4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid is sourced from PubChem (CID 121271425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).