4-tert-butyl-5-chloro-1-ethyltriazole

C8H14ClN3 — CID 69383937

IUPAC4-tert-butyl-5-chloro-1-ethyltriazole
SMILESCCn1nnc(C(C)(C)C)c1Cl
InChIInChI=1S/C8H14ClN3/c1-5-12-7(9)6(10-11-12)8(2,3)4/h5H2,1-4H3
InChIKeyHSNRIIKNYFCJCS-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.25
Rot. Bonds1

About 4-tert-butyl-5-chloro-1-ethyltriazole

4-tert-butyl-5-chloro-1-ethyltriazole (PubChem CID 69383937) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1-ethyltriazole.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1-ethyltriazole
PubChem CID69383937
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name4-tert-butyl-5-chloro-1-ethyltriazole
SMILESCCn1nnc(C(C)(C)C)c1Cl
InChIInChI=1S/C8H14ClN3/c1-5-12-7(9)6(10-11-12)8(2,3)4/h5H2,1-4H3
InChIKeyHSNRIIKNYFCJCS-UHFFFAOYSA-N
XLogP2.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-1-ethyltriazole?
The IUPAC name of 4-tert-butyl-5-chloro-1-ethyltriazole (CID 69383937) is 4-tert-butyl-5-chloro-1-ethyltriazole.
What is the SMILES notation for 4-tert-butyl-5-chloro-1-ethyltriazole?
The canonical SMILES for 4-tert-butyl-5-chloro-1-ethyltriazole is CCn1nnc(C(C)(C)C)c1Cl.
What is the InChIKey of 4-tert-butyl-5-chloro-1-ethyltriazole?
The InChIKey is HSNRIIKNYFCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-5-12-7(9)6(10-11-12)8(2,3)4/h5H2,1-4H3.
What are the key properties of 4-tert-butyl-5-chloro-1-ethyltriazole?
4-tert-butyl-5-chloro-1-ethyltriazole has a molecular weight of 187.67 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1-ethyltriazole is sourced from PubChem (CID 69383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).