2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol

C13H17BrN4O2 — CID 167408364

IUPAC2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol
SMILESCOc1ccc(Cn2nc(Br)nc2N(C)CCO)cc1
InChIInChI=1S/C13H17BrN4O2/c1-17(7-8-19)13-15-12(14)16-18(13)9-10-3-5-11(20-2)6-4-10/h3-6,19H,7-9H2,1-2H3
InChIKeyUFKPARABMCQTNQ-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.53
Rot. Bonds6

About 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol

2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol (PubChem CID 167408364) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol
PubChem CID167408364
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol
SMILESCOc1ccc(Cn2nc(Br)nc2N(C)CCO)cc1
InChIInChI=1S/C13H17BrN4O2/c1-17(7-8-19)13-15-12(14)16-18(13)9-10-3-5-11(20-2)6-4-10/h3-6,19H,7-9H2,1-2H3
InChIKeyUFKPARABMCQTNQ-UHFFFAOYSA-N
XLogP1.53
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 167408360
[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium
CID 144673070
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
3,5-dibromo-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
CID 50999870
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952
6-bromo-7-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 168931973
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 87192160

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol?
The IUPAC name of 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol (CID 167408364) is 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol is COc1ccc(Cn2nc(Br)nc2N(C)CCO)cc1.
What is the InChIKey of 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol?
The InChIKey is UFKPARABMCQTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-17(7-8-19)13-15-12(14)16-18(13)9-10-3-5-11(20-2)6-4-10/h3-6,19H,7-9H2,1-2H3.
What are the key properties of 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol?
2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol has a molecular weight of 341.21 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol is sourced from PubChem (CID 167408364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).