1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C13H13BrN4O — CID 60979432

IUPAC1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESC#CCOc1ccc(Br)cc1CNCc1ncn[nH]1
InChIInChI=1S/C13H13BrN4O/c1-2-5-19-12-4-3-11(14)6-10(12)7-15-8-13-16-9-17-18-13/h1,3-4,6,9,15H,5,7-8H2,(H,16,17,18)
InChIKeyLUDKFHHRDCXOGW-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.87
Rot. Bonds6

About 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60979432) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60979432
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESC#CCOc1ccc(Br)cc1CNCc1ncn[nH]1
InChIInChI=1S/C13H13BrN4O/c1-2-5-19-12-4-3-11(14)6-10(12)7-15-8-13-16-9-17-18-13/h1,3-4,6,9,15H,5,7-8H2,(H,16,17,18)
InChIKeyLUDKFHHRDCXOGW-UHFFFAOYSA-N
XLogP1.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379933
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548464
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60979432) is 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is C#CCOc1ccc(Br)cc1CNCc1ncn[nH]1.
What is the InChIKey of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is LUDKFHHRDCXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-2-5-19-12-4-3-11(14)6-10(12)7-15-8-13-16-9-17-18-13/h1,3-4,6,9,15H,5,7-8H2,(H,16,17,18).
What are the key properties of 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 321.18 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).