3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid

C19H18ClN3O3 — CID 70842834

IUPAC3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C19H18ClN3O3/c1-13(10-19(24)25)14-2-8-18(9-3-14)26-12-16-11-23(22-21-16)17-6-4-15(20)5-7-17/h2-9,11,13H,10,12H2,1H3,(H,24,25)
InChIKeySBVQKOYUAMCXBF-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.08
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid

3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid (PubChem CID 70842834) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
PubChem CID70842834
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C19H18ClN3O3/c1-13(10-19(24)25)14-2-8-18(9-3-14)26-12-16-11-23(22-21-16)17-6-4-15(20)5-7-17/h2-9,11,13H,10,12H2,1H3,(H,24,25)
InChIKeySBVQKOYUAMCXBF-UHFFFAOYSA-N
XLogP4.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 155926936
(E)-3-[4-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 156016284
3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
CID 164623804
1-(4-Chlorophenyl)-4-[2-methyl-1-(1-naphthyloxy)propyl]triazole
CID 44219889
[1-(4-Chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511948
[1-(4-Methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511973
2-[[1-(2-Chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
CID 118731837
2-[6-[(1-Phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033235
(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
CID 127033711
(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
CID 127034017
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134134967

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid (CID 70842834) is 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid?
The InChIKey is SBVQKOYUAMCXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-13(10-19(24)25)14-2-8-18(9-3-14)26-12-16-11-23(22-21-16)17-6-4-15(20)5-7-17/h2-9,11,13H,10,12H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid?
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid has a molecular weight of 371.82 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70842834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).