propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N5O3S — CID 7827498

IUPACpropan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3S/c1-14(2)27-18(26)13-29-20-22-19(24-25-20)23-21-12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H2,22,23,24,25)/b21-12-
InChIKeyGBYXEEDIIDZMEI-MTJSOVHGSA-N
MW411.49 g/mol
LogP4.09
Rot. Bonds9

About propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7827498) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7827498
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Namepropan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3S/c1-14(2)27-18(26)13-29-20-22-19(24-25-20)23-21-12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H2,22,23,24,25)/b21-12-
InChIKeyGBYXEEDIIDZMEI-MTJSOVHGSA-N
XLogP4.09
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
3-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939405
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 28873311
4-[(Z)-[[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135958666
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7827498) is propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GBYXEEDIIDZMEI-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14(2)27-18(26)13-29-20-22-19(24-25-20)23-21-12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H2,22,23,24,25)/b21-12-.
What are the key properties of propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 411.49 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).