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

C13H22ClN3 — CID 64923275

IUPAC3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole
SMILESCC1CCC(n2c(Cl)nnc2C(C)(C)C)C1C
InChIInChI=1S/C13H22ClN3/c1-8-6-7-10(9(8)2)17-11(13(3,4)5)15-16-12(17)14/h8-10H,6-7H2,1-5H3
InChIKeyJTIVLTRKGZMKJT-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.84
Rot. Bonds1

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

3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole (PubChem CID 64923275) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole
PubChem CID64923275
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole
SMILESCC1CCC(n2c(Cl)nnc2C(C)(C)C)C1C
InChIInChI=1S/C13H22ClN3/c1-8-6-7-10(9(8)2)17-11(13(3,4)5)15-16-12(17)14/h8-10H,6-7H2,1-5H3
InChIKeyJTIVLTRKGZMKJT-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.84
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-(2,3-dimethylcyclopentyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole (CID 64923275) is 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole is CC1CCC(n2c(Cl)nnc2C(C)(C)C)C1C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole?
The InChIKey is JTIVLTRKGZMKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-8-6-7-10(9(8)2)17-11(13(3,4)5)15-16-12(17)14/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole has a molecular weight of 255.79 g/mol, XLogP of 3.84, 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-(2,3-dimethylcyclopentyl)-1,2,4-triazole is sourced from PubChem (CID 64923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).