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

C17H14N4O5S — CID 71555604

IUPAC2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(Oc2ccc(-c3nc(SCC(=O)O)n[nH]3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c1-10-3-2-4-12(7-10)26-14-6-5-11(8-13(14)21(24)25)16-18-17(20-19-16)27-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyKCSJZOUBRHTBPC-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.66
Rot. Bonds7

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

2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555604) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555604
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(Oc2ccc(-c3nc(SCC(=O)O)n[nH]3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c1-10-3-2-4-12(7-10)26-14-6-5-11(8-13(14)21(24)25)16-18-17(20-19-16)27-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyKCSJZOUBRHTBPC-UHFFFAOYSA-N
XLogP3.66
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494174
Methyl ((5-(4-hydroxy-3-(hydroxy(oxido)amino)phenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3377016
2-[[5-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554721
2-[[5-(4-hydroxy-3-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136271329
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
Cambridge id 5934851
CID 1117231
5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3H-1,2,4-triazole
CID 36982687
5-(2-fluorophenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 52358503
3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
CID 66487977
5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
CID 66488022

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555604) is 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(Oc2ccc(-c3nc(SCC(=O)O)n[nH]3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KCSJZOUBRHTBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-10-3-2-4-12(7-10)26-14-6-5-11(8-13(14)21(24)25)16-18-17(20-19-16)27-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 386.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).