2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H15N4O4S- — CID 9181049

IUPAC2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC#CCOc1ccccc1/C=N\n1c(SCC(=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C19H16N4O4S/c1-3-9-27-16-7-5-4-6-14(16)11-20-23-18(15-8-10-26-13(15)2)21-22-19(23)28-12-17(24)25/h1,4-8,10-11H,9,12H2,2H3,(H,24,25)/p-1/b20-11-
InChIKeySNZSVKKQXFBSFN-JAIQZWGSSA-M
MW395.42 g/mol
LogP1.58
Rot. Bonds8

About 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 9181049) has the molecular formula C19H15N4O4S- and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID9181049
Molecular FormulaC19H15N4O4S-
Molecular Weight395.42 g/mol
Exact Mass395.08
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC#CCOc1ccccc1/C=N\n1c(SCC(=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C19H16N4O4S/c1-3-9-27-16-7-5-4-6-14(16)11-20-23-18(15-8-10-26-13(15)2)21-22-19(23)28-12-17(24)25/h1,4-8,10-11H,9,12H2,2H3,(H,24,25)/p-1/b20-11-
InChIKeySNZSVKKQXFBSFN-JAIQZWGSSA-M
XLogP1.58
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 135838448
2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180590
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-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180542
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
CID 9074646
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 29312227

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 9181049) is 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is C#CCOc1ccccc1/C=N\n1c(SCC(=O)[O-])nnc1-c1ccoc1C.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SNZSVKKQXFBSFN-JAIQZWGSSA-M. The full InChI is InChI=1S/C19H16N4O4S/c1-3-9-27-16-7-5-4-6-14(16)11-20-23-18(15-8-10-26-13(15)2)21-22-19(23)28-12-17(24)25/h1,4-8,10-11H,9,12H2,2H3,(H,24,25)/p-1/b20-11-.
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 395.42 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 9181049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).