[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride

C14H18ClN6O3- — CID 53352448

IUPAC[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
SMILESCCc1nnc(NN=Cc2ccc(OC(C)=O)c(OC)c2)n1N.[Cl-]
InChIInChI=1S/C14H18N6O3.ClH/c1-4-13-17-19-14(20(13)15)18-16-8-10-5-6-11(23-9(2)21)12(7-10)22-3;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/p-1
InChIKeyHOILMFNEAIRWDW-UHFFFAOYSA-M
MW353.79 g/mol
LogP-2.06
Rot. Bonds6

About [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride

[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride (PubChem CID 53352448) has the molecular formula C14H18ClN6O3- and a molecular weight of 353.79 g/mol. Its IUPAC name is [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride.

Molecular Properties

Compound Name[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
PubChem CID53352448
Molecular FormulaC14H18ClN6O3-
Molecular Weight353.79 g/mol
Exact Mass353.11
IUPAC Name[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
SMILESCCc1nnc(NN=Cc2ccc(OC(C)=O)c(OC)c2)n1N.[Cl-]
InChIInChI=1S/C14H18N6O3.ClH/c1-4-13-17-19-14(20(13)15)18-16-8-10-5-6-11(23-9(2)21)12(7-10)22-3;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/p-1
InChIKeyHOILMFNEAIRWDW-UHFFFAOYSA-M
XLogP-2.06
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5110362
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 17048641
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17048656
5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 90486004
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride?
The IUPAC name of [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride (CID 53352448) is [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride.
What is the SMILES notation for [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride?
The canonical SMILES for [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride is CCc1nnc(NN=Cc2ccc(OC(C)=O)c(OC)c2)n1N.[Cl-].
What is the InChIKey of [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride?
The InChIKey is HOILMFNEAIRWDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N6O3.ClH/c1-4-13-17-19-14(20(13)15)18-16-8-10-5-6-11(23-9(2)21)12(7-10)22-3;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/p-1.
What are the key properties of [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride?
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride has a molecular weight of 353.79 g/mol, XLogP of -2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride is sourced from PubChem (CID 53352448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).