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

C16H17BrN6O2 — CID 166193080

IUPAC(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate
SMILESCC(C)(C)c1n[nH]c(COC(=O)c2cn(-c3cccc(Br)c3)nn2)n1
InChIInChI=1S/C16H17BrN6O2/c1-16(2,3)15-18-13(20-21-15)9-25-14(24)12-8-23(22-19-12)11-6-4-5-10(17)7-11/h4-8H,9H2,1-3H3,(H,18,20,21)
InChIKeyZWSRDBJDKIRPHX-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.80
Rot. Bonds4

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

(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate (PubChem CID 166193080) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate
PubChem CID166193080
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate
SMILESCC(C)(C)c1n[nH]c(COC(=O)c2cn(-c3cccc(Br)c3)nn2)n1
InChIInChI=1S/C16H17BrN6O2/c1-16(2,3)15-18-13(20-21-15)9-25-14(24)12-8-23(22-19-12)11-6-4-5-10(17)7-11/h4-8H,9H2,1-3H3,(H,18,20,21)
InChIKeyZWSRDBJDKIRPHX-UHFFFAOYSA-N
XLogP2.80
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 6-[(6-bromo-2,3-dihydrobenzotriazol-1-yl)methyl]imidazo[1,2-b]pyridazine-2-carboxylate
CID 144307134
(1-Phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate
CID 100613228
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate
CID 166193084
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)pyrazole-3-carboxylate
CID 166193085
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate
CID 166193094
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate
CID 166193096
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate
CID 166193097
(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 2-(3-bromophenyl)triazole-4-carboxylate
CID 166227888
(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
CID 166227923
(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
CID 166227924
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-ethylphenyl)triazole-4-carboxylate
CID 166238056
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate
CID 166372921

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate?
The IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate (CID 166193080) is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate is CC(C)(C)c1n[nH]c(COC(=O)c2cn(-c3cccc(Br)c3)nn2)n1.
What is the InChIKey of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate?
The InChIKey is ZWSRDBJDKIRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-16(2,3)15-18-13(20-21-15)9-25-14(24)12-8-23(22-19-12)11-6-4-5-10(17)7-11/h4-8H,9H2,1-3H3,(H,18,20,21).
What are the key properties of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate?
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate has a molecular weight of 405.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate is sourced from PubChem (CID 166193080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).