1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid

C13H14ClN3O3 — CID 107622126

IUPAC1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCOc1cc(-n2nnc(C(=O)O)c2C(C)C)ccc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-7(2)12-11(13(18)19)15-16-17(12)8-4-5-9(14)10(6-8)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeyUBNUWIHMQBPQNG-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.75
Rot. Bonds4

About 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 107622126) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID107622126
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCOc1cc(-n2nnc(C(=O)O)c2C(C)C)ccc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-7(2)12-11(13(18)19)15-16-17(12)8-4-5-9(14)10(6-8)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeyUBNUWIHMQBPQNG-UHFFFAOYSA-N
XLogP2.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
CID 82197856
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836336
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
1-(4-chloro-3-methoxyphenyl)tetrazol-5-amine
CID 107623543
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 107622126) is 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid is COc1cc(-n2nnc(C(=O)O)c2C(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is UBNUWIHMQBPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7(2)12-11(13(18)19)15-16-17(12)8-4-5-9(14)10(6-8)20-3/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 107622126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).