2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C21H16Cl2N4S — CID 18268699

IUPAC2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccccc1-n1c(SCc2ccc(Cl)nc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N4S/c1-14-4-2-3-5-18(14)27-20(16-7-9-17(22)10-8-16)25-26-21(27)28-13-15-6-11-19(23)24-12-15/h2-12H,13H2,1H3
InChIKeyVZDVENJTYJXJLC-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.24
Rot. Bonds5

About 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 18268699) has the molecular formula C21H16Cl2N4S and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID18268699
Molecular FormulaC21H16Cl2N4S
Molecular Weight427.36 g/mol
Exact Mass426.05
IUPAC Name2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccccc1-n1c(SCc2ccc(Cl)nc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N4S/c1-14-4-2-3-5-18(14)27-20(16-7-9-17(22)10-8-16)25-26-21(27)28-13-15-6-11-19(23)24-12-15/h2-12H,13H2,1H3
InChIKeyVZDVENJTYJXJLC-UHFFFAOYSA-N
XLogP6.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 31047768
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 2781960
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35639355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 18268699) is 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cc1ccccc1-n1c(SCc2ccc(Cl)nc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is VZDVENJTYJXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4S/c1-14-4-2-3-5-18(14)27-20(16-7-9-17(22)10-8-16)25-26-21(27)28-13-15-6-11-19(23)24-12-15/h2-12H,13H2,1H3.
What are the key properties of 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 427.36 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 18268699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).