3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol

C13H17BrN4O2 — CID 82857842

IUPAC3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCOc1cc(Br)cc(NCc2cn(CCCO)nn2)c1
InChIInChI=1S/C13H17BrN4O2/c1-20-13-6-10(14)5-11(7-13)15-8-12-9-18(17-16-12)3-2-4-19/h5-7,9,15,19H,2-4,8H2,1H3
InChIKeyLCFFDWLGZWAUFP-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.04
Rot. Bonds7

About 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 82857842) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID82857842
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCOc1cc(Br)cc(NCc2cn(CCCO)nn2)c1
InChIInChI=1S/C13H17BrN4O2/c1-20-13-6-10(14)5-11(7-13)15-8-12-9-18(17-16-12)3-2-4-19/h5-7,9,15,19H,2-4,8H2,1H3
InChIKeyLCFFDWLGZWAUFP-UHFFFAOYSA-N
XLogP2.04
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 82858152
3-[4-[(3-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 79055183
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664
6-(3-bromo-5-methoxyanilino)hexan-1-ol
CID 113343359
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448
3-[4-[(3-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270046
3-[4-[[3-(dimethylamino)-4-methylanilino]methyl]triazol-1-yl]propan-1-ol
CID 115376820
3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66269114
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
3-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81367670
3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269871

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol (CID 82857842) is 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol is COc1cc(Br)cc(NCc2cn(CCCO)nn2)c1.
What is the InChIKey of 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is LCFFDWLGZWAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-20-13-6-10(14)5-11(7-13)15-8-12-9-18(17-16-12)3-2-4-19/h5-7,9,15,19H,2-4,8H2,1H3.
What are the key properties of 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 341.21 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 82857842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).