1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea

C16H16N6O3 — CID 141494979

IUPAC1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
SMILESCC1=NNC(=O)N(NC(=O)N/N=C/c2c(O)ccc3ccccc23)C1
InChIInChI=1S/C16H16N6O3/c1-10-9-22(16(25)20-18-10)21-15(24)19-17-8-13-12-5-3-2-4-11(12)6-7-14(13)23/h2-8,23H,9H2,1H3,(H,20,25)(H2,19,21,24)/b17-8+
InChIKeyIQHDDBJRYJNDRE-CAOOACKPSA-N
MW340.34 g/mol
LogP1.49
Rot. Bonds3

About 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea (PubChem CID 141494979) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
PubChem CID141494979
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
SMILESCC1=NNC(=O)N(NC(=O)N/N=C/c2c(O)ccc3ccccc23)C1
InChIInChI=1S/C16H16N6O3/c1-10-9-22(16(25)20-18-10)21-15(24)19-17-8-13-12-5-3-2-4-11(12)6-7-14(13)23/h2-8,23H,9H2,1H3,(H,20,25)(H2,19,21,24)/b17-8+
InChIKeyIQHDDBJRYJNDRE-CAOOACKPSA-N
XLogP1.49
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135436158
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135445527
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
Acetic (2-hydroxy-1-naphthylmethylene)hydrazide
CID 135715601
Acetic acid, 2-[(2-hydroxy-1-naphthalenyl)methylene]hydrazide
CID 3348874
1-(Adamantan-1-YL)-3-[(E)-[(2-hydroxynaphthalen-1-YL)methylidene]amino]urea
CID 135541784
3-benzyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135509212
3-ethyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135493982
4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 135505141
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea (CID 141494979) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea.
What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea is CC1=NNC(=O)N(NC(=O)N/N=C/c2c(O)ccc3ccccc23)C1.
What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The InChIKey is IQHDDBJRYJNDRE-CAOOACKPSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10-9-22(16(25)20-18-10)21-15(24)19-17-8-13-12-5-3-2-4-11(12)6-7-14(13)23/h2-8,23H,9H2,1H3,(H,20,25)(H2,19,21,24)/b17-8+.
What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea has a molecular weight of 340.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea is sourced from PubChem (CID 141494979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).