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

C14H12N4O4S — CID 9180590

IUPAC2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1occc1-c1nnc(SCC(=O)O)n1/N=C\c1ccco1
InChIInChI=1S/C14H12N4O4S/c1-9-11(4-6-21-9)13-16-17-14(23-8-12(19)20)18(13)15-7-10-3-2-5-22-10/h2-7H,8H2,1H3,(H,19,20)/b15-7-
InChIKeyHZQAFYAFRTXJDZ-CHHVJCJISA-N
MW332.34 g/mol
LogP2.50
Rot. Bonds6

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

2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9180590) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9180590
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1occc1-c1nnc(SCC(=O)O)n1/N=C\c1ccco1
InChIInChI=1S/C14H12N4O4S/c1-9-11(4-6-21-9)13-16-17-14(23-8-12(19)20)18(13)15-7-10-3-2-5-22-10/h2-7H,8H2,1H3,(H,19,20)/b15-7-
InChIKeyHZQAFYAFRTXJDZ-CHHVJCJISA-N
XLogP2.50
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180542
2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180953
2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180874
2-[[4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 135838448
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9181050
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9181049
(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 45146323
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 726902
2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2459017
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 110521878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9180590) is 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1occc1-c1nnc(SCC(=O)O)n1/N=C\c1ccco1.
What is the InChIKey of 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HZQAFYAFRTXJDZ-CHHVJCJISA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-9-11(4-6-21-9)13-16-17-14(23-8-12(19)20)18(13)15-7-10-3-2-5-22-10/h2-7H,8H2,1H3,(H,19,20)/b15-7-.
What are the key properties of 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 332.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9180590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).