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

C20H19N5O3S — CID 44529005

IUPAC4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCOc1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2CC(C)C)cc1
InChIInChI=1S/C20H19N5O3S/c1-13(2)12-24-19(14-4-7-16(28-3)8-5-14)22-23-20(24)29-17-9-6-15(11-21)18(10-17)25(26)27/h4-10,13H,12H2,1-3H3
InChIKeyVDUPEBRCQHPJPF-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.54
Rot. Bonds7

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

4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529005) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529005
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCOc1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2CC(C)C)cc1
InChIInChI=1S/C20H19N5O3S/c1-13(2)12-24-19(14-4-7-16(28-3)8-5-14)22-23-20(24)29-17-9-6-15(11-21)18(10-17)25(26)27/h4-10,13H,12H2,1-3H3
InChIKeyVDUPEBRCQHPJPF-UHFFFAOYSA-N
XLogP4.54
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[[5-(3,5-Dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528997
4-[[5-(3,5-Dimethoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528998
4-[[4-Butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528999
4-[[5-(4-Methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529003
4-[[5-(3,5-Dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529008
4-[[5-(3,5-Dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529009
4-[[5-(3,5-Dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529010
4-[[5-(3,5-Dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529011
4-[[4-Ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529023
4-[[4-Hexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529025
4-[[5-(4-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529026
4-Benzyl-3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 155538228

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529005) is 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is COc1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2CC(C)C)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is VDUPEBRCQHPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13(2)12-24-19(14-4-7-16(28-3)8-5-14)22-23-20(24)29-17-9-6-15(11-21)18(10-17)25(26)27/h4-10,13H,12H2,1-3H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 409.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).