2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine

C11H12N4O — CID 104542596

IUPAC2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ccc2c(c1)CCO2)c1ncn[nH]1
InChIInChI=1S/C11H12N4O/c12-10(11-13-6-14-15-11)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6,10H,3-4,12H2,(H,13,14,15)
InChIKeyISEUNJXRSZHISW-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.79
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine

2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 104542596) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID104542596
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ccc2c(c1)CCO2)c1ncn[nH]1
InChIInChI=1S/C11H12N4O/c12-10(11-13-6-14-15-11)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6,10H,3-4,12H2,(H,13,14,15)
InChIKeyISEUNJXRSZHISW-UHFFFAOYSA-N
XLogP0.79
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
2,3-dihydro-1-benzofuran-5-yl(quinoxalin-6-yl)methanamine
CID 115604905
[4-(aminomethyl)phenyl]-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 116937080
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanamine
CID 43198444
2,3-dihydro-1-benzofuran-5-yl-(4-propan-2-ylphenyl)methanamine
CID 43198470
2,3-diamino-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 116942432
(5-chloro-2-pyridinyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 104542750
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 65444972
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoroethanamine;hydrochloride
CID 171202474
(S)-2,3-dihydro-1-benzofuran-5-yl(thiophen-2-yl)methanamine
CID 171202497
(R)-2,3-dihydro-1-benzofuran-5-yl(thiophen-3-yl)methanamine
CID 171222054

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine (CID 104542596) is 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine is NC(c1ccc2c(c1)CCO2)c1ncn[nH]1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is ISEUNJXRSZHISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-10(11-13-6-14-15-11)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6,10H,3-4,12H2,(H,13,14,15).
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine?
2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 216.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 104542596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).