2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol

C14H19BrN4O — CID 66268104

IUPAC2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
SMILESCC(C)(NCc1cn(CCO)nn1)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4O/c1-14(2,11-3-5-12(15)6-4-11)16-9-13-10-19(7-8-20)18-17-13/h3-6,10,16,20H,7-9H2,1-2H3
InChIKeyFDSPRBRQGOSRAS-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol

2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol (PubChem CID 66268104) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
PubChem CID66268104
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
SMILESCC(C)(NCc1cn(CCO)nn1)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4O/c1-14(2,11-3-5-12(15)6-4-11)16-9-13-10-19(7-8-20)18-17-13/h3-6,10,16,20H,7-9H2,1-2H3
InChIKeyFDSPRBRQGOSRAS-UHFFFAOYSA-N
XLogP2.06
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol (CID 66268104) is 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol is CC(C)(NCc1cn(CCO)nn1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol?
The InChIKey is FDSPRBRQGOSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-14(2,11-3-5-12(15)6-4-11)16-9-13-10-19(7-8-20)18-17-13/h3-6,10,16,20H,7-9H2,1-2H3.
What are the key properties of 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol?
2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol has a molecular weight of 339.24 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).