4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C19H18N4O2 — CID 91539462

IUPAC4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1n[nH]c(CCc3ccccc3)n1)C1C=CC2C1
InChIInChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,24-25H,6,9-10H2,(H,20,21,22)
InChIKeyXKXGJNRYPGJYKR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.93
Rot. Bonds4

About 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91539462) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91539462
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1n[nH]c(CCc3ccccc3)n1)C1C=CC2C1
InChIInChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,24-25H,6,9-10H2,(H,20,21,22)
InChIKeyXKXGJNRYPGJYKR-UHFFFAOYSA-N
XLogP2.93
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91539462) is 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1n[nH]c(CCc3ccccc3)n1)C1C=CC2C1.
What is the InChIKey of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is XKXGJNRYPGJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,24-25H,6,9-10H2,(H,20,21,22).
What are the key properties of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 334.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91539462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).