1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole

C12H14ClN3 — CID 155096322

IUPAC1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1ncnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)16-11(14-8-15-16)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyXWZVJWHKPGAYKK-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.35
Rot. Bonds1

About 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole

1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole (PubChem CID 155096322) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole
PubChem CID155096322
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1ncnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)16-11(14-8-15-16)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyXWZVJWHKPGAYKK-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3044469
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CID 23697615
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CID 1478277
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CID 11587817
CID 11587817
CID 11659479
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CID 16678804
CID 16678804
CID 20724899
CID 20724899
CID 44440425
CID 44440425
CID 2768010
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CID 208016
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CID 3050487
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole (CID 155096322) is 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole is CC(C)(C)n1ncnc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole?
The InChIKey is XWZVJWHKPGAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-12(2,3)16-11(14-8-15-16)9-4-6-10(13)7-5-9/h4-8H,1-3H3.
What are the key properties of 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole?
1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 155096322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).