5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole

C14H16BrN3 — CID 61338319

IUPAC5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
SMILESBrc1ccc(Cc2nc(C3CCCC3)n[nH]2)cc1
InChIInChI=1S/C14H16BrN3/c15-12-7-5-10(6-8-12)9-13-16-14(18-17-13)11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17,18)
InChIKeyDKKGFWDSSYXWMZ-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.82
Rot. Bonds3

About 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole

5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole (PubChem CID 61338319) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
PubChem CID61338319
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
SMILESBrc1ccc(Cc2nc(C3CCCC3)n[nH]2)cc1
InChIInChI=1S/C14H16BrN3/c15-12-7-5-10(6-8-12)9-13-16-14(18-17-13)11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17,18)
InChIKeyDKKGFWDSSYXWMZ-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole (CID 61338319) is 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole is Brc1ccc(Cc2nc(C3CCCC3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole?
The InChIKey is DKKGFWDSSYXWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-12-7-5-10(6-8-12)9-13-16-14(18-17-13)11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17,18).
What are the key properties of 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole?
5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole has a molecular weight of 306.21 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole is sourced from PubChem (CID 61338319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).