2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C20H19N5O4S — CID 42991368

IUPAC2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C20H19N5O4S/c1-25-13-22-24-20(25)30-12-14-6-8-15(9-7-14)19(28)23-21-10-16-4-2-3-5-17(16)29-11-18(26)27/h2-10,13H,11-12H2,1H3,(H,23,28)(H,26,27)/b21-10+
InChIKeyQBUMGCMGOOFFJL-UFFVCSGVSA-N
MW425.47 g/mol
LogP2.33
Rot. Bonds9

About 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 42991368) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID42991368
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C20H19N5O4S/c1-25-13-22-24-20(25)30-12-14-6-8-15(9-7-14)19(28)23-21-10-16-4-2-3-5-17(16)29-11-18(26)27/h2-10,13H,11-12H2,1H3,(H,23,28)(H,26,27)/b21-10+
InChIKeyQBUMGCMGOOFFJL-UFFVCSGVSA-N
XLogP2.33
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.33
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'}

Analyze 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3519227
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 684020
2-[2-[[[4-(diethylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2331809
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42992686
2-[2-[(Z)-[(4-propan-2-yloxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9215631
2-[2-[(E)-[[2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6863050
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 42991368) is 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is QBUMGCMGOOFFJL-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-25-13-22-24-20(25)30-12-14-6-8-15(9-7-14)19(28)23-21-10-16-4-2-3-5-17(16)29-11-18(26)27/h2-10,13H,11-12H2,1H3,(H,23,28)(H,26,27)/b21-10+.
What are the key properties of 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 425.47 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 42991368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).