5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole

C13H14BrN3 — CID 82489831

IUPAC5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole
SMILESBrc1ccc(CCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C13H14BrN3/c14-11-6-1-9(2-7-11)3-8-12-15-13(17-16-12)10-4-5-10/h1-2,6-7,10H,3-5,8H2,(H,15,16,17)
InChIKeyPNVHAHVYGVNZQL-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.23
Rot. Bonds4

About 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole

5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole (PubChem CID 82489831) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole
PubChem CID82489831
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole
SMILESBrc1ccc(CCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C13H14BrN3/c14-11-6-1-9(2-7-11)3-8-12-15-13(17-16-12)10-4-5-10/h1-2,6-7,10H,3-5,8H2,(H,15,16,17)
InChIKeyPNVHAHVYGVNZQL-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
CID 61338319
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338132
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61338923
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanamine
CID 61338146
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylaniline
CID 53264447
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-indazole
CID 50972633
3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 61336550
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]propan-2-amine
CID 61338730
4-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 61338891

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole (CID 82489831) is 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole is Brc1ccc(CCc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is PNVHAHVYGVNZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-11-6-1-9(2-7-11)3-8-12-15-13(17-16-12)10-4-5-10/h1-2,6-7,10H,3-5,8H2,(H,15,16,17).
What are the key properties of 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole?
5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 292.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 82489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).