1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

C13H14ClN3O2 — CID 43652302

IUPAC1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1C
InChIInChI=1S/C13H14ClN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)10-6-5-9(14)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyYZDRWTANVRFCCE-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652302) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652302
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1C
InChIInChI=1S/C13H14ClN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)10-6-5-9(14)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyYZDRWTANVRFCCE-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652302) is 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YZDRWTANVRFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)10-6-5-9(14)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).