4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine

C12H18N4O — CID 104539378

IUPAC4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1ccc(Cn2cc(CCCCN)nn2)o1
InChIInChI=1S/C12H18N4O/c1-10-5-6-12(17-10)9-16-8-11(14-15-16)4-2-3-7-13/h5-6,8H,2-4,7,9,13H2,1H3
InChIKeyGCFKMGPVAHFWIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.51
Rot. Bonds6

About 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine

4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539378) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539378
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1ccc(Cn2cc(CCCCN)nn2)o1
InChIInChI=1S/C12H18N4O/c1-10-5-6-12(17-10)9-16-8-11(14-15-16)4-2-3-7-13/h5-6,8H,2-4,7,9,13H2,1H3
InChIKeyGCFKMGPVAHFWIE-UHFFFAOYSA-N
XLogP1.51
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106220856
3-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propan-1-amine
CID 106221077
3-[1-(1,2-oxazol-5-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220716
3-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160081
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641950
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539356
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine (CID 104539378) is 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine is Cc1ccc(Cn2cc(CCCCN)nn2)o1.
What is the InChIKey of 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is GCFKMGPVAHFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10-5-6-12(17-10)9-16-8-11(14-15-16)4-2-3-7-13/h5-6,8H,2-4,7,9,13H2,1H3.
What are the key properties of 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).