4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C20H18ClN5O2S — CID 44529012

IUPAC4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN5O2S/c1-13(2)8-9-25-19(14-4-3-5-16(21)10-14)23-24-20(25)29-17-7-6-15(12-22)18(11-17)26(27)28/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyULFITACOKYGGBV-UHFFFAOYSA-N
MW427.92 g/mol
LogP5.58
Rot. Bonds7

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

4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529012) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529012
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN5O2S/c1-13(2)8-9-25-19(14-4-3-5-16(21)10-14)23-24-20(25)29-17-7-6-15(12-22)18(11-17)26(27)28/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyULFITACOKYGGBV-UHFFFAOYSA-N
XLogP5.58
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529012) is 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is ULFITACOKYGGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-13(2)8-9-25-19(14-4-3-5-16(21)10-14)23-24-20(25)29-17-7-6-15(12-22)18(11-17)26(27)28/h3-7,10-11,13H,8-9H2,1-2H3.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 427.92 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).