1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C13H14N4O5S — CID 126610664

IUPAC1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1cc(-c2nc(SCC(C)=O)n[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14N4O5S/c1-7(18)6-23-13-14-12(15-16-13)8-4-10(21-2)11(22-3)5-9(8)17(19)20/h4-5H,6H2,1-3H3,(H,14,15,16)
InChIKeyAPOCBAPFPNEXME-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.08
Rot. Bonds7

About 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610664) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610664
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1cc(-c2nc(SCC(C)=O)n[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14N4O5S/c1-7(18)6-23-13-14-12(15-16-13)8-4-10(21-2)11(22-3)5-9(8)17(19)20/h4-5H,6H2,1-3H3,(H,14,15,16)
InChIKeyAPOCBAPFPNEXME-UHFFFAOYSA-N
XLogP2.08
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
CID 55324160
2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60876015
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
1-[[5-[2-hydroxy-5-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141185
1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610608
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7398909
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610664) is 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is COc1cc(-c2nc(SCC(C)=O)n[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is APOCBAPFPNEXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-7(18)6-23-13-14-12(15-16-13)8-4-10(21-2)11(22-3)5-9(8)17(19)20/h4-5H,6H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 338.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).