4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C22H23N5O3S — CID 44529025

IUPAC4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-4-5-6-13-26-21(16-7-10-18(30-2)11-8-16)24-25-22(26)31-19-12-9-17(15-23)20(14-19)27(28)29/h7-12,14H,3-6,13H2,1-2H3
InChIKeyCMZDLUKQCWWYKN-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.47
Rot. Bonds10

About 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529025) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529025
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-4-5-6-13-26-21(16-7-10-18(30-2)11-8-16)24-25-22(26)31-19-12-9-17(15-23)20(14-19)27(28)29/h7-12,14H,3-6,13H2,1-2H3
InChIKeyCMZDLUKQCWWYKN-UHFFFAOYSA-N
XLogP5.47
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529025) is 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is CMZDLUKQCWWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-4-5-6-13-26-21(16-7-10-18(30-2)11-8-16)24-25-22(26)31-19-12-9-17(15-23)20(14-19)27(28)29/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 437.53 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).