3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole

C12H12BrN3O — CID 82489906

IUPAC3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H12BrN3O/c1-17-10-5-4-8(13)6-9(10)12-14-11(15-16-12)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyQCNDXMWZNOUSBS-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.12
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole

3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 82489906) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID82489906
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H12BrN3O/c1-17-10-5-4-8(13)6-9(10)12-14-11(15-16-12)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyQCNDXMWZNOUSBS-UHFFFAOYSA-N
XLogP3.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole
CID 61336548
3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 82490051
5-cyclohexyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole
CID 61337352
3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
CID 61338312
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-fluoropyrimidine
CID 80550488
3-(3-bromo-4-methylphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 81471748
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 63612519
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-ethylpyrimidine
CID 63613498
5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole
CID 61336565
2-(azetidin-3-yl)-4-(5-bromo-2-methoxyphenyl)-6-methylpyrimidine
CID 116893294
2-(5-bromo-2-methoxyphenyl)-4-chloro-5-iodopyrimidine
CID 66312881
2-(5-bromo-2-methoxyphenyl)-4-chloro-5-iodo-6-methylpyrimidine
CID 66312627

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole (CID 82489906) is 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole is COc1ccc(Br)cc1-c1n[nH]c(C2CC2)n1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is QCNDXMWZNOUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-17-10-5-4-8(13)6-9(10)12-14-11(15-16-12)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole?
3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 294.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 82489906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).