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

C19H16ClN3O2 — CID 59216086

IUPAC3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C19H16ClN3O2/c1-23-16(14-8-7-12(17(24)25)11-15(14)20)21-22-18(23)19(9-10-19)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,25)
InChIKeyHJMULQZNQXYYCE-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.91
Rot. Bonds4

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

3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 59216086) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
PubChem CID59216086
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C19H16ClN3O2/c1-23-16(14-8-7-12(17(24)25)11-15(14)20)21-22-18(23)19(9-10-19)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,25)
InChIKeyHJMULQZNQXYYCE-UHFFFAOYSA-N
XLogP3.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-2-chlorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole
CID 59216153
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
CID 162314574
methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
CID 59216060
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyridine
CID 59216151
N-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]-4-methoxypiperidine-1-carboxamide
CID 11155538
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]anilino]acetamide
CID 59216239
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 59216099
N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
CID 143046748
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
CID 54581094
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole
CID 44576749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid (CID 59216086) is 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid is Cn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccccc2)CC1.
What is the InChIKey of 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is HJMULQZNQXYYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-23-16(14-8-7-12(17(24)25)11-15(14)20)21-22-18(23)19(9-10-19)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,25).
What are the key properties of 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid?
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 353.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 59216086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).