2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H12N4O4S — CID 704169

IUPAC2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4S/c1-2-6-16-12(14-15-13(16)22-8-11(18)19)9-4-3-5-10(7-9)17(20)21/h2-5,7H,1,6,8H2,(H,18,19)
InChIKeyKVJWYSYJYQHASM-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.22
Rot. Bonds7

About 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 704169) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID704169
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4S/c1-2-6-16-12(14-15-13(16)22-8-11(18)19)9-4-3-5-10(7-9)17(20)21/h2-5,7H,1,6,8H2,(H,18,19)
InChIKeyKVJWYSYJYQHASM-UHFFFAOYSA-N
XLogP2.22
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17269450
N-(2-chloro-5-nitrophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17267432
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
N-(2-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7169155
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17255274
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19728305
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 30908386
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 704169) is 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(SCC(=O)O)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KVJWYSYJYQHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-6-16-12(14-15-13(16)22-8-11(18)19)9-4-3-5-10(7-9)17(20)21/h2-5,7H,1,6,8H2,(H,18,19).
What are the key properties of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 320.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 704169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).