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

C19H17N5O4S — CID 44529008

IUPAC4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H17N5O4S/c1-4-23-18(13-7-14(27-2)9-15(8-13)28-3)21-22-19(23)29-16-6-5-12(11-20)17(10-16)24(25)26/h5-10H,4H2,1-3H3
InChIKeyCDKNLGVFCCYOEY-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.91
Rot. Bonds7

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

4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529008) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529008
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H17N5O4S/c1-4-23-18(13-7-14(27-2)9-15(8-13)28-3)21-22-19(23)29-16-6-5-12(11-20)17(10-16)24(25)26/h5-10H,4H2,1-3H3
InChIKeyCDKNLGVFCCYOEY-UHFFFAOYSA-N
XLogP3.91
TPSA116.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.91
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-[[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-(4-Methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529005
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-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529008) is 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is CDKNLGVFCCYOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-4-23-18(13-7-14(27-2)9-15(8-13)28-3)21-22-19(23)29-16-6-5-12(11-20)17(10-16)24(25)26/h5-10H,4H2,1-3H3.
What are the key properties of 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 411.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).