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

C15H18ClN3 — CID 79878389

IUPAC3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole
SMILESCC1(C)CCCC1n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H18ClN3/c1-15(2)10-6-9-12(15)19-13(17-18-14(19)16)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3
InChIKeyXAUPNKXSFJUHRQ-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.35
Rot. Bonds2

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

3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole (PubChem CID 79878389) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole
PubChem CID79878389
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole
SMILESCC1(C)CCCC1n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H18ClN3/c1-15(2)10-6-9-12(15)19-13(17-18-14(19)16)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3
InChIKeyXAUPNKXSFJUHRQ-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole (CID 79878389) is 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole is CC1(C)CCCC1n1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole?
The InChIKey is XAUPNKXSFJUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-15(2)10-6-9-12(15)19-13(17-18-14(19)16)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole?
3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole has a molecular weight of 275.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2-dimethylcyclopentyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 79878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).