4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C21H21N5O4S — CID 44528999

IUPAC4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H21N5O4S/c1-4-5-8-25-20(15-9-16(29-2)11-17(10-15)30-3)23-24-21(25)31-18-7-6-14(13-22)19(12-18)26(27)28/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyIGGWHQQTDYRCCX-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.69
Rot. Bonds9

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

4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44528999) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44528999
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H21N5O4S/c1-4-5-8-25-20(15-9-16(29-2)11-17(10-15)30-3)23-24-21(25)31-18-7-6-14(13-22)19(12-18)26(27)28/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyIGGWHQQTDYRCCX-UHFFFAOYSA-N
XLogP4.69
TPSA116.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[5-(4-Methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529003
4-[[5-(4-Methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529005
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-[[4-Butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529004

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44528999) is 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is IGGWHQQTDYRCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-4-5-8-25-20(15-9-16(29-2)11-17(10-15)30-3)23-24-21(25)31-18-7-6-14(13-22)19(12-18)26(27)28/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 439.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-5-(3,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).