3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

C20H20ClN3O2 — CID 19903422

IUPAC3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1
InChIInChI=1S/C20H20ClN3O2/c1-2-3-7-18-22-20(21)24(23-18)13-14-8-10-15(11-9-14)16-5-4-6-17(12-16)19(25)26/h4-6,8-12H,2-3,7,13H2,1H3,(H,25,26)
InChIKeyYJTOUCSVZNORBH-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.69
Rot. Bonds7

About 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19903422) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19903422
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1
InChIInChI=1S/C20H20ClN3O2/c1-2-3-7-18-22-20(21)24(23-18)13-14-8-10-15(11-9-14)16-5-4-6-17(12-16)19(25)26/h4-6,8-12H,2-3,7,13H2,1H3,(H,25,26)
InChIKeyYJTOUCSVZNORBH-UHFFFAOYSA-N
XLogP4.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butylphenyl)benzoic acid
CID 2757303
3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 19903851
3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 19904116
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 70275736
1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid
CID 174363504
3-(4-chlorophenyl)benzoic acid
CID 2757419
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (CID 19903422) is 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc(Cl)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1.
What is the InChIKey of 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is YJTOUCSVZNORBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-2-3-7-18-22-20(21)24(23-18)13-14-8-10-15(11-9-14)16-5-4-6-17(12-16)19(25)26/h4-6,8-12H,2-3,7,13H2,1H3,(H,25,26).
What are the key properties of 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 369.85 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19903422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).