2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid

C18H16N4O3S — CID 5350837

IUPAC2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-6-8-13(9-7-12)17-20-21-18(26)22(17)19-10-14-4-2-3-5-15(14)25-11-16(23)24/h2-10H,11H2,1H3,(H,21,26)(H,23,24)/b19-10+
InChIKeyKGVZMTOTLCTJRL-VXLYETTFSA-N
MW368.42 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid

2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 5350837) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
PubChem CID5350837
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-6-8-13(9-7-12)17-20-21-18(26)22(17)19-10-14-4-2-3-5-15(14)25-11-16(23)24/h2-10H,11H2,1H3,(H,21,26)(H,23,24)/b19-10+
InChIKeyKGVZMTOTLCTJRL-VXLYETTFSA-N
XLogP3.26
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.26
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

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-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5423410
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid (CID 5350837) is 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid is Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is KGVZMTOTLCTJRL-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-6-8-13(9-7-12)17-20-21-18(26)22(17)19-10-14-4-2-3-5-15(14)25-11-16(23)24/h2-10H,11H2,1H3,(H,21,26)(H,23,24)/b19-10+.
What are the key properties of 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 368.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 5350837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).