1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol

C13H12N4O — CID 674043

IUPAC1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol
SMILESNC1=N[C@@H](c2c(O)ccc3ccccc23)C=NN1
InChIInChI=1S/C13H12N4O/c14-13-16-10(7-15-17-13)12-9-4-2-1-3-8(9)5-6-11(12)18/h1-7,10,18H,(H3,14,16,17)/t10-/m1/s1
InChIKeyJMXZPEFPKWZSIO-SNVBAGLBSA-N
MW240.27 g/mol
LogP1.49
Rot. Bonds1

About 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol

1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol (PubChem CID 674043) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol
PubChem CID674043
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol
SMILESNC1=N[C@@H](c2c(O)ccc3ccccc23)C=NN1
InChIInChI=1S/C13H12N4O/c14-13-16-10(7-15-17-13)12-9-4-2-1-3-8(9)5-6-11(12)18/h1-7,10,18H,(H3,14,16,17)/t10-/m1/s1
InChIKeyJMXZPEFPKWZSIO-SNVBAGLBSA-N
XLogP1.49
TPSA83.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol?
The IUPAC name of 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol (CID 674043) is 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol?
The canonical SMILES for 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol is NC1=N[C@@H](c2c(O)ccc3ccccc23)C=NN1.
What is the InChIKey of 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol?
The InChIKey is JMXZPEFPKWZSIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N4O/c14-13-16-10(7-15-17-13)12-9-4-2-1-3-8(9)5-6-11(12)18/h1-7,10,18H,(H3,14,16,17)/t10-/m1/s1.
What are the key properties of 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol?
1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol has a molecular weight of 240.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-amino-2,5-dihydro-1,2,4-triazin-5-yl]naphthalen-2-ol is sourced from PubChem (CID 674043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).