4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid

C13H14ClN3O2 — CID 155193194

IUPAC4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid
SMILESCC(C)(C)c1ncn(-c2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)12-15-7-17(16-12)10-5-4-8(11(18)19)6-9(10)14/h4-7H,1-3H3,(H,18,19)
InChIKeyDCLZEBKRILAHKE-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.92
Rot. Bonds2

About 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid

4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid (PubChem CID 155193194) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid
PubChem CID155193194
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid
SMILESCC(C)(C)c1ncn(-c2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)12-15-7-17(16-12)10-5-4-8(11(18)19)6-9(10)14/h4-7H,1-3H3,(H,18,19)
InChIKeyDCLZEBKRILAHKE-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid?
The IUPAC name of 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid (CID 155193194) is 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid is CC(C)(C)c1ncn(-c2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid?
The InChIKey is DCLZEBKRILAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-13(2,3)12-15-7-17(16-12)10-5-4-8(11(18)19)6-9(10)14/h4-7H,1-3H3,(H,18,19).
What are the key properties of 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid?
4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid has a molecular weight of 279.73 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-triazol-1-yl)-3-chlorobenzoic acid is sourced from PubChem (CID 155193194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).