(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid

C15H9ClN4O5S — CID 8706008

IUPAC(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc([N+](=O)[O-])o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H9ClN4O5S/c16-9-3-1-8(2-4-9)13-17-15(19-18-13)26-11(14(21)22)7-10-5-6-12(25-10)20(23)24/h1-7H,(H,21,22)(H,17,18,19)/b11-7-
InChIKeyZERYJGJGPJNLKY-XFFZJAGNSA-N
MW392.78 g/mol
LogP3.84
Rot. Bonds6

About (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid

(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid (PubChem CID 8706008) has the molecular formula C15H9ClN4O5S and a molecular weight of 392.78 g/mol. Its IUPAC name is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid
PubChem CID8706008
Molecular FormulaC15H9ClN4O5S
Molecular Weight392.78 g/mol
Exact Mass392.00
IUPAC Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc([N+](=O)[O-])o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H9ClN4O5S/c16-9-3-1-8(2-4-9)13-17-15(19-18-13)26-11(14(21)22)7-10-5-6-12(25-10)20(23)24/h1-7H,(H,21,22)(H,17,18,19)/b11-7-
InChIKeyZERYJGJGPJNLKY-XFFZJAGNSA-N
XLogP3.84
TPSA135.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
CID 8705985
3-[5-(4-acetylphenyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 4887327
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8706065
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
CID 8706038
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705837
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
CID 16581789
(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126200819
2-(2-carbamoylhydrazinyl)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 20981860

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid (CID 8706008) is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid is O=C(O)/C(=C/c1ccc([N+](=O)[O-])o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The InChIKey is ZERYJGJGPJNLKY-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H9ClN4O5S/c16-9-3-1-8(2-4-9)13-17-15(19-18-13)26-11(14(21)22)7-10-5-6-12(25-10)20(23)24/h1-7H,(H,21,22)(H,17,18,19)/b11-7-.
What are the key properties of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid has a molecular weight of 392.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 8706008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).