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

C19H16N4O4S — CID 9181050

IUPAC2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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)/b20-11-
InChIKeySNZSVKKQXFBSFN-JAIQZWGSSA-N
MW396.43 g/mol
LogP2.92
Rot. Bonds8

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

2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9181050) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 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]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9181050
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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)/b20-11-
InChIKeySNZSVKKQXFBSFN-JAIQZWGSSA-N
XLogP2.92
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]acetate
CID 9181049
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-[[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)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180874
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2459017
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240258
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
CID 38834289

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]acetic acid?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9181050) is 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
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]acetic acid?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid 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]acetic acid?
The InChIKey is SNZSVKKQXFBSFN-JAIQZWGSSA-N. 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)/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]acetic acid?
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]acetic acid is sourced from PubChem (CID 9181050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).