6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one

C19H26ClN5O3 — CID 110514590

IUPAC6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H26ClN5O3/c1-7-27-14-9-12(8-13(20)15(14)28-11(2)3)10-21-24-17-16(19(4,5)6)23-25-18(26)22-17/h8-11H,7H2,1-6H3,(H2,22,24,25,26)/b21-10+
InChIKeyNSRZVVRBRTUVMT-UFFVCSGVSA-N
MW407.90 g/mol
LogP3.75
Rot. Bonds7

About 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one

6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110514590) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110514590
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H26ClN5O3/c1-7-27-14-9-12(8-13(20)15(14)28-11(2)3)10-21-24-17-16(19(4,5)6)23-25-18(26)22-17/h8-11H,7H2,1-6H3,(H2,22,24,25,26)/b21-10+
InChIKeyNSRZVVRBRTUVMT-UFFVCSGVSA-N
XLogP3.75
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.75
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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Launch Full Analysis

Related Compounds

5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514561
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504886
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110511765
3-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505319
methyl 2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110531004
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507727
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514671

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110514590) is 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Cl)c1OC(C)C.
What is the InChIKey of 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is NSRZVVRBRTUVMT-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-7-27-14-9-12(8-13(20)15(14)28-11(2)3)10-21-24-17-16(19(4,5)6)23-25-18(26)22-17/h8-11H,7H2,1-6H3,(H2,22,24,25,26)/b21-10+.
What are the key properties of 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 407.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).