2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C20H19N5O2S — CID 44529027

IUPAC2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-2-3-7-12-24-19(15-8-5-4-6-9-15)22-23-20(24)28-17-11-10-16(14-21)18(13-17)25(26)27/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyNYCNKZRVFSRNPR-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.07
Rot. Bonds8

About 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 44529027) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID44529027
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-2-3-7-12-24-19(15-8-5-4-6-9-15)22-23-20(24)28-17-11-10-16(14-21)18(13-17)25(26)27/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyNYCNKZRVFSRNPR-UHFFFAOYSA-N
XLogP5.07
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 44529027) is 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1.
What is the InChIKey of 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is NYCNKZRVFSRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-3-7-12-24-19(15-8-5-4-6-9-15)22-23-20(24)28-17-11-10-16(14-21)18(13-17)25(26)27/h4-6,8-11,13H,2-3,7,12H2,1H3.
What are the key properties of 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 393.47 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 44529027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).