3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C19H13ClFN3S2 — CID 3940582

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C19H13ClFN3S2/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOICJKBGVERDNDV-UHFFFAOYSA-N
MW401.92 g/mol
LogP6.08
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 3940582) has the molecular formula C19H13ClFN3S2 and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID3940582
Molecular FormulaC19H13ClFN3S2
Molecular Weight401.92 g/mol
Exact Mass401.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C19H13ClFN3S2/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOICJKBGVERDNDV-UHFFFAOYSA-N
XLogP6.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 3940582) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is Fc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is OICJKBGVERDNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3S2/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 401.92 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3940582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).