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

C21H20ClN5O2S — CID 44529015

IUPAC4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O2S/c1-2-3-4-5-11-26-20(15-7-6-8-17(22)12-15)24-25-21(26)30-18-10-9-16(14-23)19(13-18)27(28)29/h6-10,12-13H,2-5,11H2,1H3
InChIKeyKEGIDAPVJFXGLQ-UHFFFAOYSA-N
MW441.94 g/mol
LogP6.11
Rot. Bonds9

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

4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529015) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529015
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O2S/c1-2-3-4-5-11-26-20(15-7-6-8-17(22)12-15)24-25-21(26)30-18-10-9-16(14-23)19(13-18)27(28)29/h6-10,12-13H,2-5,11H2,1H3
InChIKeyKEGIDAPVJFXGLQ-UHFFFAOYSA-N
XLogP6.11
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529009
3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
CID 102243932
5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528587
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17255274
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7724086
4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
CID 126194817
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529015) is 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is KEGIDAPVJFXGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-2-3-4-5-11-26-20(15-7-6-8-17(22)12-15)24-25-21(26)30-18-10-9-16(14-23)19(13-18)27(28)29/h6-10,12-13H,2-5,11H2,1H3.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 441.94 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).