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

C22H23N5O4S — CID 44529009

IUPAC4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H23N5O4S/c1-4-5-6-9-26-21(16-10-17(30-2)12-18(11-16)31-3)24-25-22(26)32-19-8-7-15(14-23)20(13-19)27(28)29/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyIBTAAKQGTCMGFK-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.08
Rot. Bonds10

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

4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529009) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529009
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H23N5O4S/c1-4-5-6-9-26-21(16-10-17(30-2)12-18(11-16)31-3)24-25-22(26)32-19-8-7-15(14-23)20(13-19)27(28)29/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyIBTAAKQGTCMGFK-UHFFFAOYSA-N
XLogP5.08
TPSA116.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 44529027
4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529015
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
CID 102243932
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27347855
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 92644947
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
CID 100625756
4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile
CID 172989906

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529009) is 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCCCn1c(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-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is IBTAAKQGTCMGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-4-5-6-9-26-21(16-10-17(30-2)12-18(11-16)31-3)24-25-22(26)32-19-8-7-15(14-23)20(13-19)27(28)29/h7-8,10-13H,4-6,9H2,1-3H3.
What are the key properties of 4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 453.52 g/mol, XLogP of 5.08, 10 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-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).