4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

C20H14ClFN4S — CID 2943072

IUPAC4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H14ClFN4S/c21-18-4-2-1-3-15(18)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)17-7-5-16(22)6-8-17/h1-12H,13H2
InChIKeyCSLITMOFPDOLAT-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.41
Rot. Bonds5

About 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 2943072) has the molecular formula C20H14ClFN4S and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID2943072
Molecular FormulaC20H14ClFN4S
Molecular Weight396.88 g/mol
Exact Mass396.06
IUPAC Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H14ClFN4S/c21-18-4-2-1-3-15(18)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)17-7-5-16(22)6-8-17/h1-12H,13H2
InChIKeyCSLITMOFPDOLAT-UHFFFAOYSA-N
XLogP5.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
4-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418868
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 40757100

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (CID 2943072) is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is Fc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CSLITMOFPDOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4S/c21-18-4-2-1-3-15(18)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)17-7-5-16(22)6-8-17/h1-12H,13H2.
What are the key properties of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 396.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2943072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).