3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole

C13H14ClN3 — CID 55184754

IUPAC3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CCc1ccccc1
InChIInChI=1S/C13H14ClN3/c14-13-16-15-12(11-6-7-11)17(13)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeySBGHDGJPONBVAH-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.05
Rot. Bonds4

About 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole

3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole (PubChem CID 55184754) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole
PubChem CID55184754
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CCc1ccccc1
InChIInChI=1S/C13H14ClN3/c14-13-16-15-12(11-6-7-11)17(13)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeySBGHDGJPONBVAH-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole (CID 55184754) is 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole is Clc1nnc(C2CC2)n1CCc1ccccc1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is SBGHDGJPONBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-13-16-15-12(11-6-7-11)17(13)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 247.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 55184754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).