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

C20H18ClN5O2S — CID 44529017

IUPAC4-[[5-(4-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-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-13(2)9-10-25-19(14-3-6-16(21)7-4-14)23-24-20(25)29-17-8-5-15(12-22)18(11-17)26(27)28/h3-8,11,13H,9-10H2,1-2H3
InChIKeyFVJHNYVHNNJARH-UHFFFAOYSA-N
MW427.92 g/mol
LogP5.58
Rot. Bonds7

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

4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529017) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529017
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name4-[[5-(4-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-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-13(2)9-10-25-19(14-3-6-16(21)7-4-14)23-24-20(25)29-17-8-5-15(12-22)18(11-17)26(27)28/h3-8,11,13H,9-10H2,1-2H3
InChIKeyFVJHNYVHNNJARH-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-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529017) is 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(4-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-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is FVJHNYVHNNJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-13(2)9-10-25-19(14-3-6-16(21)7-4-14)23-24-20(25)29-17-8-5-15(12-22)18(11-17)26(27)28/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(4-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-(4-chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).