2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile

C17H11Cl2FN4S — CID 2803572

IUPAC2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN4S/c18-14-2-1-3-15(19)13(14)10-25-17-23-22-16(8-9-21)24(17)12-6-4-11(20)5-7-12/h1-7H,8,10H2
InChIKeyTWXSLMFSDBGMPF-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.07
Rot. Bonds5

About 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile

2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 2803572) has the molecular formula C17H11Cl2FN4S and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile
PubChem CID2803572
Molecular FormulaC17H11Cl2FN4S
Molecular Weight393.27 g/mol
Exact Mass392.01
IUPAC Name2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN4S/c18-14-2-1-3-15(19)13(14)10-25-17-23-22-16(8-9-21)24(17)12-6-4-11(20)5-7-12/h1-7H,8,10H2
InChIKeyTWXSLMFSDBGMPF-UHFFFAOYSA-N
XLogP5.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 15349987
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 18570055
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile (CID 2803572) is 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile is N#CCc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is TWXSLMFSDBGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4S/c18-14-2-1-3-15(19)13(14)10-25-17-23-22-16(8-9-21)24(17)12-6-4-11(20)5-7-12/h1-7H,8,10H2.
What are the key properties of 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile?
2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 393.27 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 2803572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).