1,4-ditert-butyl-5-chlorotriazole

C10H18ClN3 — CID 126749913

IUPAC1,4-ditert-butyl-5-chlorotriazole
SMILESCC(C)(C)c1nnn(C(C)(C)C)c1Cl
InChIInChI=1S/C10H18ClN3/c1-9(2,3)7-8(11)14(13-12-7)10(4,5)6/h1-6H3
InChIKeyDZDRONZAGMQVTH-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.98
Rot. Bonds

About 1,4-ditert-butyl-5-chlorotriazole

1,4-ditert-butyl-5-chlorotriazole (PubChem CID 126749913) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 1,4-ditert-butyl-5-chlorotriazole.

Molecular Properties

Compound Name1,4-ditert-butyl-5-chlorotriazole
PubChem CID126749913
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name1,4-ditert-butyl-5-chlorotriazole
SMILESCC(C)(C)c1nnn(C(C)(C)C)c1Cl
InChIInChI=1S/C10H18ClN3/c1-9(2,3)7-8(11)14(13-12-7)10(4,5)6/h1-6H3
InChIKeyDZDRONZAGMQVTH-UHFFFAOYSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-5-chloro-1-ethyltriazole
CID 69383937
1,4-ditert-butyl-5-cyclopropyltriazole
CID 126751707
1,5-ditert-butyl-4-methyltriazole
CID 122599579
1,5-ditert-butyltriazol-4-amine
CID 103482213
1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole
CID 155114186
4-tert-butyl-6,6,7,7-tetramethyl-2,3,4-triazabicyclo[3.2.0]hepta-1(5),2-diene
CID 170264051
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
1-tert-butyl-5-chloropyrazol-4-amine
CID 115014238
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
4-bromo-1-tert-butyl-5-chloropyrazole
CID 115042322

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-5-chlorotriazole?
The IUPAC name of 1,4-ditert-butyl-5-chlorotriazole (CID 126749913) is 1,4-ditert-butyl-5-chlorotriazole.
What is the SMILES notation for 1,4-ditert-butyl-5-chlorotriazole?
The canonical SMILES for 1,4-ditert-butyl-5-chlorotriazole is CC(C)(C)c1nnn(C(C)(C)C)c1Cl.
What is the InChIKey of 1,4-ditert-butyl-5-chlorotriazole?
The InChIKey is DZDRONZAGMQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-9(2,3)7-8(11)14(13-12-7)10(4,5)6/h1-6H3.
What are the key properties of 1,4-ditert-butyl-5-chlorotriazole?
1,4-ditert-butyl-5-chlorotriazole has a molecular weight of 215.73 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-5-chlorotriazole is sourced from PubChem (CID 126749913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).