2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C13H7Cl2N5O2S — CID 2942776

IUPAC2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C13H7Cl2N5O2S/c14-7-1-3-9(10(15)5-7)12-17-13(19-18-12)23-11-4-2-8(6-16-11)20(21)22/h1-6H,(H,17,18,19)
InChIKeyAMSWOBPTAGXMHB-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.23
Rot. Bonds4

About 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 2942776) has the molecular formula C13H7Cl2N5O2S and a molecular weight of 368.21 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID2942776
Molecular FormulaC13H7Cl2N5O2S
Molecular Weight368.21 g/mol
Exact Mass366.97
IUPAC Name2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C13H7Cl2N5O2S/c14-7-1-3-9(10(15)5-7)12-17-13(19-18-12)23-11-4-2-8(6-16-11)20(21)22/h1-6H,(H,17,18,19)
InChIKeyAMSWOBPTAGXMHB-UHFFFAOYSA-N
XLogP4.23
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 2942776) is 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is AMSWOBPTAGXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N5O2S/c14-7-1-3-9(10(15)5-7)12-17-13(19-18-12)23-11-4-2-8(6-16-11)20(21)22/h1-6H,(H,17,18,19).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 368.21 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 2942776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).