3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

C15H14BrN3 — CID 115354133

IUPAC3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc3cc(Br)ccc3c2)n[nH]1
InChIInChI=1S/C15H14BrN3/c1-9(2)14-17-15(19-18-14)12-4-3-11-8-13(16)6-5-10(11)7-12/h3-9H,1-2H3,(H,17,18,19)
InChIKeyUYCZUANFAZFDSH-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.51
Rot. Bonds2

About 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 115354133) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID115354133
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc3cc(Br)ccc3c2)n[nH]1
InChIInChI=1S/C15H14BrN3/c1-9(2)14-17-15(19-18-14)12-4-3-11-8-13(16)6-5-10(11)7-12/h3-9H,1-2H3,(H,17,18,19)
InChIKeyUYCZUANFAZFDSH-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (CID 115354133) is 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(-c2ccc3cc(Br)ccc3c2)n[nH]1.
What is the InChIKey of 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is UYCZUANFAZFDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-9(2)14-17-15(19-18-14)12-4-3-11-8-13(16)6-5-10(11)7-12/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 316.20 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 115354133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).