5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

C17H11ClFN5S — CID 99134664

IUPAC5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESC=CCn1c(Sc2ncc(C#N)cc2Cl)nnc1-c1ccccc1F
InChIInChI=1S/C17H11ClFN5S/c1-2-7-24-15(12-5-3-4-6-14(12)19)22-23-17(24)25-16-13(18)8-11(9-20)10-21-16/h2-6,8,10H,1,7H2
InChIKeyBAQVHAJWMBDZGA-UHFFFAOYSA-N
MW371.83 g/mol
LogP4.34
Rot. Bonds5

About 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 99134664) has the molecular formula C17H11ClFN5S and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID99134664
Molecular FormulaC17H11ClFN5S
Molecular Weight371.83 g/mol
Exact Mass371.04
IUPAC Name5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESC=CCn1c(Sc2ncc(C#N)cc2Cl)nnc1-c1ccccc1F
InChIInChI=1S/C17H11ClFN5S/c1-2-7-24-15(12-5-3-4-6-14(12)19)22-23-17(24)25-16-13(18)8-11(9-20)10-21-16/h2-6,8,10H,1,7H2
InChIKeyBAQVHAJWMBDZGA-UHFFFAOYSA-N
XLogP4.34
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
N-(3,4-dichlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3918815
N-(2-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4988859
N-(2,5-dichlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784513
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784646
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784445
5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784691
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 99134664) is 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is C=CCn1c(Sc2ncc(C#N)cc2Cl)nnc1-c1ccccc1F.
What is the InChIKey of 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is BAQVHAJWMBDZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5S/c1-2-7-24-15(12-5-3-4-6-14(12)19)22-23-17(24)25-16-13(18)8-11(9-20)10-21-16/h2-6,8,10H,1,7H2.
What are the key properties of 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 99134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).