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

C20H16FN3S2 — CID 112774208

IUPAC4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16FN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyBNNPKMZFFHGJSD-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.49
Rot. Bonds6

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

4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 112774208) has the molecular formula C20H16FN3S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID112774208
Molecular FormulaC20H16FN3S2
Molecular Weight381.50 g/mol
Exact Mass381.08
IUPAC Name4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16FN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyBNNPKMZFFHGJSD-UHFFFAOYSA-N
XLogP5.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269766
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2651875
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 112774208) is 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is BNNPKMZFFHGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 381.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 112774208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).