3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C16H20ClN5O3 — CID 136788952

IUPAC3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C16H20ClN5O3/c1-4-24-13-6-11(5-12(17)15(13)25-9-10(2)3)7-18-21-16-20-14(23)8-19-22-16/h5-8,10H,4,9H2,1-3H3,(H2,20,21,22,23)/b18-7+
InChIKeyFVLMVODBPXYGMX-CNHKJKLMSA-N
MW365.82 g/mol
LogP2.70
Rot. Bonds8

About 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788952) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788952
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C16H20ClN5O3/c1-4-24-13-6-11(5-12(17)15(13)25-9-10(2)3)7-18-21-16-20-14(23)8-19-22-16/h5-8,10H,4,9H2,1-3H3,(H2,20,21,22,23)/b18-7+
InChIKeyFVLMVODBPXYGMX-CNHKJKLMSA-N
XLogP2.70
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788947
3-[(2E)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788957
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787634
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787034
N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841660
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511601
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526380
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136788952) is 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is FVLMVODBPXYGMX-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H20ClN5O3/c1-4-24-13-6-11(5-12(17)15(13)25-9-10(2)3)7-18-21-16-20-14(23)8-19-22-16/h5-8,10H,4,9H2,1-3H3,(H2,20,21,22,23)/b18-7+.
What are the key properties of 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 365.82 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).