2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H18N4O3S — CID 9180953

IUPAC2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)c(C)c1
InChIInChI=1S/C18H18N4O3S/c1-11-4-5-14(12(2)8-11)9-19-22-17(15-6-7-25-13(15)3)20-21-18(22)26-10-16(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b19-9-
InChIKeyHYZKIGJJLXWCAQ-OCKHKDLRSA-N
MW370.43 g/mol
LogP3.52
Rot. Bonds6

About 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9180953) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9180953
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)c(C)c1
InChIInChI=1S/C18H18N4O3S/c1-11-4-5-14(12(2)8-11)9-19-22-17(15-6-7-25-13(15)3)20-21-18(22)26-10-16(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b19-9-
InChIKeyHYZKIGJJLXWCAQ-OCKHKDLRSA-N
XLogP3.52
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9180953) is 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)c(C)c1.
What is the InChIKey of 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HYZKIGJJLXWCAQ-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-4-5-14(12(2)8-11)9-19-22-17(15-6-7-25-13(15)3)20-21-18(22)26-10-16(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b19-9-.
What are the key properties of 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).