3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole

C12H20ClN3 — CID 63385738

IUPAC3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole
SMILESCC1CCCC1n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C12H20ClN3/c1-8-6-5-7-9(8)16-10(12(2,3)4)14-15-11(16)13/h8-9H,5-7H2,1-4H3
InChIKeyFNKBGMFJEFLAQD-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.59
Rot. Bonds1

About 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole (PubChem CID 63385738) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole
PubChem CID63385738
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole
SMILESCC1CCCC1n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C12H20ClN3/c1-8-6-5-7-9(8)16-10(12(2,3)4)14-15-11(16)13/h8-9H,5-7H2,1-4H3
InChIKeyFNKBGMFJEFLAQD-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole (CID 63385738) is 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole is CC1CCCC1n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole?
The InChIKey is FNKBGMFJEFLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-8-6-5-7-9(8)16-10(12(2,3)4)14-15-11(16)13/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole has a molecular weight of 241.77 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole is sourced from PubChem (CID 63385738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).