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

C14H14N4O4S — CID 51601946

IUPAC(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC=CCn1c(S[C@H](C)C(=O)O)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-3-8-17-12(10-4-6-11(7-5-10)18(21)22)15-16-14(17)23-9(2)13(19)20/h3-7,9H,1,8H2,2H3,(H,19,20)/t9-/m1/s1
InChIKeyJJSVBWHTSKNPIK-SECBINFHSA-N
MW334.36 g/mol
LogP2.60
Rot. Bonds7

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

(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 51601946) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID51601946
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC=CCn1c(S[C@H](C)C(=O)O)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-3-8-17-12(10-4-6-11(7-5-10)18(21)22)15-16-14(17)23-9(2)13(19)20/h3-7,9H,1,8H2,2H3,(H,19,20)/t9-/m1/s1
InChIKeyJJSVBWHTSKNPIK-SECBINFHSA-N
XLogP2.60
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.60
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

(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315275
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8851994

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 51601946) is (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is C=CCn1c(S[C@H](C)C(=O)O)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is JJSVBWHTSKNPIK-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-3-8-17-12(10-4-6-11(7-5-10)18(21)22)15-16-14(17)23-9(2)13(19)20/h3-7,9H,1,8H2,2H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 334.36 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 51601946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).