3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole

C12H14ClN3 — CID 54772744

IUPAC3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(Cl)n2)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h4-7H,1-3H3,(H,14,15,16)
InChIKeyIEWJJFCOELROEX-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.42
Rot. Bonds1

About 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole

3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole (PubChem CID 54772744) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole
PubChem CID54772744
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(Cl)n2)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h4-7H,1-3H3,(H,14,15,16)
InChIKeyIEWJJFCOELROEX-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole (CID 54772744) is 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole is CC(C)(C)c1ccc(-c2n[nH]c(Cl)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole?
The InChIKey is IEWJJFCOELROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole is sourced from PubChem (CID 54772744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).