3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole

C13H10N4O3S — CID 66488042

IUPAC3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H10N4O3S/c1-20-10-5-4-8(17(18)19)7-9(10)12-14-13(16-15-12)11-3-2-6-21-11/h2-7H,1H3,(H,14,15,16)
InChIKeyYAEGWEILJCLIEX-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.12
Rot. Bonds4

About 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole

3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 66488042) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID66488042
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H10N4O3S/c1-20-10-5-4-8(17(18)19)7-9(10)12-14-13(16-15-12)11-3-2-6-21-11/h2-7H,1H3,(H,14,15,16)
InChIKeyYAEGWEILJCLIEX-UHFFFAOYSA-N
XLogP3.12
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 115369525
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 97288561
3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
3-(2-fluoro-6-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 65432489
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63654751
4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63111672
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 66488042) is 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is COc1ccc([N+](=O)[O-])cc1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is YAEGWEILJCLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-20-10-5-4-8(17(18)19)7-9(10)12-14-13(16-15-12)11-3-2-6-21-11/h2-7H,1H3,(H,14,15,16).
What are the key properties of 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 302.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 66488042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).