5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde

C9H6N4O3S — CID 968923

IUPAC5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H6N4O3S/c14-4-6-3-7(13(15)16)1-2-8(6)17-9-10-5-11-12-9/h1-5H,(H,10,11,12)
InChIKeyNITPDHDYNXENCH-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.68
Rot. Bonds4

About 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde

5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde (PubChem CID 968923) has the molecular formula C9H6N4O3S and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde
PubChem CID968923
Molecular FormulaC9H6N4O3S
Molecular Weight250.24 g/mol
Exact Mass250.02
IUPAC Name5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H6N4O3S/c14-4-6-3-7(13(15)16)1-2-8(6)17-9-10-5-11-12-9/h1-5H,(H,10,11,12)
InChIKeyNITPDHDYNXENCH-UHFFFAOYSA-N
XLogP1.68
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde?
The IUPAC name of 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde (CID 968923) is 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde?
The canonical SMILES for 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1.
What is the InChIKey of 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde?
The InChIKey is NITPDHDYNXENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3S/c14-4-6-3-7(13(15)16)1-2-8(6)17-9-10-5-11-12-9/h1-5H,(H,10,11,12).
What are the key properties of 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde?
5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde has a molecular weight of 250.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 968923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).