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

C13H12N4O4S — CID 124662118

IUPAC(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1
InChIInChI=1S/C13H12N4O4S/c1-2-11-14-13(16-15-11)22-10(12(18)19)7-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,18,19)(H,14,15,16)/b10-7-
InChIKeyZFACCMUNTVDEKW-YFHOEESVSA-N
MW320.33 g/mol
LogP2.49
Rot. Bonds6

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

(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 124662118) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID124662118
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1
InChIInChI=1S/C13H12N4O4S/c1-2-11-14-13(16-15-11)22-10(12(18)19)7-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,18,19)(H,14,15,16)/b10-7-
InChIKeyZFACCMUNTVDEKW-YFHOEESVSA-N
XLogP2.49
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662100
3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
CID 6808007
(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662033
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54715504
(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
CID 126199486
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid (CID 124662118) is (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid is CCc1nc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is ZFACCMUNTVDEKW-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-11-14-13(16-15-11)22-10(12(18)19)7-8-3-5-9(6-4-8)17(20)21/h3-7H,2H2,1H3,(H,18,19)(H,14,15,16)/b10-7-.
What are the key properties of (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 320.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 124662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).