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

C18H12ClN5O2S — CID 44529016

IUPAC4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESC=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN5O2S/c1-2-8-23-17(12-4-3-5-14(19)9-12)21-22-18(23)27-15-7-6-13(11-20)16(10-15)24(25)26/h2-7,9-10H,1,8H2
InChIKeyAJJKORVNTZLGHG-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.72
Rot. Bonds6

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

4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529016) has the molecular formula C18H12ClN5O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529016
Molecular FormulaC18H12ClN5O2S
Molecular Weight397.85 g/mol
Exact Mass397.04
IUPAC Name4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESC=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN5O2S/c1-2-8-23-17(12-4-3-5-14(19)9-12)21-22-18(23)27-15-7-6-13(11-20)16(10-15)24(25)26/h2-7,9-10H,1,8H2
InChIKeyAJJKORVNTZLGHG-UHFFFAOYSA-N
XLogP4.72
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-[[5-(3-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528584
5-[[5-(4-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528585
4-[[4-Butyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529000
4-[[5-(3-Chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529001
4-[[5-(4-Chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529002
2-Nitro-4-[[4-pentyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]benzonitrile
CID 44529006
4-[(4-Hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
CID 44529007
4-[[5-(3-Chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529012
4-[[5-(3-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529013
4-[[5-(3-Chlorophenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529014
4-[[5-(3-Chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529015
4-[[5-(4-Chlorophenyl)-4-isopentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitro-benzonitrile
CID 44529017

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529016) is 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is C=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is AJJKORVNTZLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S/c1-2-8-23-17(12-4-3-5-14(19)9-12)21-22-18(23)27-15-7-6-13(11-20)16(10-15)24(25)26/h2-7,9-10H,1,8H2.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 397.85 g/mol, XLogP of 4.72, 6 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).