(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate

C15H15BrN6O2 — CID 166227888

IUPAC(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate
SMILESCC(C)c1n[nH]c(COC(=O)c2cnn(-c3cccc(Br)c3)n2)n1
InChIInChI=1S/C15H15BrN6O2/c1-9(2)14-18-13(19-20-14)8-24-15(23)12-7-17-22(21-12)11-5-3-4-10(16)6-11/h3-7,9H,8H2,1-2H3,(H,18,19,20)
InChIKeyRHQKKGHMRKLALX-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.63
Rot. Bonds5

About (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate

(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate (PubChem CID 166227888) has the molecular formula C15H15BrN6O2 and a molecular weight of 391.23 g/mol. Its IUPAC name is (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate
PubChem CID166227888
Molecular FormulaC15H15BrN6O2
Molecular Weight391.23 g/mol
Exact Mass390.04
IUPAC Name(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate
SMILESCC(C)c1n[nH]c(COC(=O)c2cnn(-c3cccc(Br)c3)n2)n1
InChIInChI=1S/C15H15BrN6O2/c1-9(2)14-18-13(19-20-14)8-24-15(23)12-7-17-22(21-12)11-5-3-4-10(16)6-11/h3-7,9H,8H2,1-2H3,(H,18,19,20)
InChIKeyRHQKKGHMRKLALX-UHFFFAOYSA-N
XLogP2.63
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate?
The IUPAC name of (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate (CID 166227888) is (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate?
The canonical SMILES for (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate is CC(C)c1n[nH]c(COC(=O)c2cnn(-c3cccc(Br)c3)n2)n1.
What is the InChIKey of (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate?
The InChIKey is RHQKKGHMRKLALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O2/c1-9(2)14-18-13(19-20-14)8-24-15(23)12-7-17-22(21-12)11-5-3-4-10(16)6-11/h3-7,9H,8H2,1-2H3,(H,18,19,20).
What are the key properties of (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate?
(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate is sourced from PubChem (CID 166227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).