2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H12N4O3S — CID 135558976

IUPAC2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C12H12N4O3S/c1-8-14-15-12(20-7-11(18)19)16(8)13-6-9-2-4-10(17)5-3-9/h2-6,17H,7H2,1H3,(H,18,19)/b13-6+
InChIKeyMCFAKNDERAPPTQ-AWNIVKPZSA-N
MW292.32 g/mol
LogP1.35
Rot. Bonds5

About 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 135558976) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID135558976
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C12H12N4O3S/c1-8-14-15-12(20-7-11(18)19)16(8)13-6-9-2-4-10(17)5-3-9/h2-6,17H,7H2,1H3,(H,18,19)/b13-6+
InChIKeyMCFAKNDERAPPTQ-AWNIVKPZSA-N
XLogP1.35
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-Dimethyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135457669
((4-(((E)-(5-Bromo-2-hydroxyphenyl)methylidene)amino)-5-methyl-4H-1,2,4-triazol-3-YL)sulfanyl)acetic acid
CID 135634733
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
CID 135407379
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135446843
Methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865948
3-[(Z)-[(3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl]phenol
CID 5402139
2-[[5-(2-Hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1133959
{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2972580
4-[[3-(Difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 4775461
3-[[3-(Difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 4775607
3-[(Z)-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 6211317
3-[(E)-{[3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]imino}methyl]phenol
CID 9683930

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 135558976) is 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MCFAKNDERAPPTQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-8-14-15-12(20-7-11(18)19)16(8)13-6-9-2-4-10(17)5-3-9/h2-6,17H,7H2,1H3,(H,18,19)/b13-6+.
What are the key properties of 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135558976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).