5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

C14H16ClN5O2 — CID 110514462

IUPAC5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1Cl
InChIInChI=1S/C14H16ClN5O2/c1-3-6-22-12-5-4-10(7-11(12)15)8-16-19-13-9(2)18-20-14(21)17-13/h4-5,7-8H,3,6H2,1-2H3,(H2,17,19,20,21)/b16-8+
InChIKeyYHOHVCSDPCCGTR-LZYBPNLTSA-N
MW321.77 g/mol
LogP2.36
Rot. Bonds6

About 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 110514462) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID110514462
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1Cl
InChIInChI=1S/C14H16ClN5O2/c1-3-6-22-12-5-4-10(7-11(12)15)8-16-19-13-9(2)18-20-14(21)17-13/h4-5,7-8H,3,6H2,1-2H3,(H2,17,19,20,21)/b16-8+
InChIKeyYHOHVCSDPCCGTR-LZYBPNLTSA-N
XLogP2.36
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2Z)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 40588294
5-[2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966406
6-methyl-5-[(2Z)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 7231540
5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 7231563
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
6-methyl-5-[2-[(2-pentoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71967221
5-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967164
5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412161
2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788332
6-methyl-5-[(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514489
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
6-methyl-5-[2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71966404

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 110514462) is 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is CCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1Cl.
What is the InChIKey of 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is YHOHVCSDPCCGTR-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-3-6-22-12-5-4-10(7-11(12)15)8-16-19-13-9(2)18-20-14(21)17-13/h4-5,7-8H,3,6H2,1-2H3,(H2,17,19,20,21)/b16-8+.
What are the key properties of 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 321.77 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).