2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H13N5O7S — CID 3088750

IUPAC2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O7S/c1-29-14-4-2-11(3-5-14)20-16(18-19-17(20)30-9-15(23)24)10-6-12(21(25)26)8-13(7-10)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKeyBWLAGYWPYBEBMY-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.94
Rot. Bonds8

About 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3088750) has the molecular formula C17H13N5O7S and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3088750
Molecular FormulaC17H13N5O7S
Molecular Weight431.39 g/mol
Exact Mass431.05
IUPAC Name2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O7S/c1-29-14-4-2-11(3-5-14)20-16(18-19-17(20)30-9-15(23)24)10-6-12(21(25)26)8-13(7-10)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKeyBWLAGYWPYBEBMY-UHFFFAOYSA-N
XLogP2.94
TPSA163.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3088750) is 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-n2c(SCC(=O)O)nnc2-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BWLAGYWPYBEBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O7S/c1-29-14-4-2-11(3-5-14)20-16(18-19-17(20)30-9-15(23)24)10-6-12(21(25)26)8-13(7-10)22(27)28/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 431.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3088750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).