2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid

C11H10N4O3S — CID 8982323

IUPAC2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C11H10N4O3S/c16-10(17)6-18-9-4-2-1-3-8(9)5-13-15-7-12-14-11(15)19/h1-5,7H,6H2,(H,14,19)(H,16,17)/b13-5-
InChIKeyKUCQRWCPLQSYSJ-ACAGNQJTSA-N
MW278.29 g/mol
LogP1.29
Rot. Bonds5

About 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid

2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 8982323) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
PubChem CID8982323
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C11H10N4O3S/c16-10(17)6-18-9-4-2-1-3-8(9)5-13-15-7-12-14-11(15)19/h1-5,7H,6H2,(H,14,19)(H,16,17)/b13-5-
InChIKeyKUCQRWCPLQSYSJ-ACAGNQJTSA-N
XLogP1.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 5350837
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
2-[2-[(Z)-[5-sulfanylidene-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 6407503
2-[2-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 55352987
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
CID 1351372
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid (CID 8982323) is 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N\n1cn[nH]c1=S.
What is the InChIKey of 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is KUCQRWCPLQSYSJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10(17)6-18-9-4-2-1-3-8(9)5-13-15-7-12-14-11(15)19/h1-5,7H,6H2,(H,14,19)(H,16,17)/b13-5-.
What are the key properties of 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 278.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 8982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).