6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C18H19N5O2 — CID 135592983

IUPAC6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2c(O)ccc3ccccc23)[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-18(2,3)15-16(25)20-17(23-21-15)22-19-10-13-12-7-5-4-6-11(12)8-9-14(13)24/h4-10,24H,1-3H3,(H2,20,22,23,25)/b19-10+
InChIKeyTWYNZSAZZMJDEH-VXLYETTFSA-N
MW337.38 g/mol
LogP2.77
Rot. Bonds3

About 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135592983) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135592983
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2c(O)ccc3ccccc23)[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-18(2,3)15-16(25)20-17(23-21-15)22-19-10-13-12-7-5-4-6-11(12)8-9-14(13)24/h4-10,24H,1-3H3,(H2,20,22,23,25)/b19-10+
InChIKeyTWYNZSAZZMJDEH-VXLYETTFSA-N
XLogP2.77
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135592983) is 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C/c2c(O)ccc3ccccc23)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is TWYNZSAZZMJDEH-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-18(2,3)15-16(25)20-17(23-21-15)22-19-10-13-12-7-5-4-6-11(12)8-9-14(13)24/h4-10,24H,1-3H3,(H2,20,22,23,25)/b19-10+.
What are the key properties of 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 337.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135592983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).