1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole

C14H10F3N3S2 — CID 177484149

IUPAC1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole
SMILESFC(F)(F)Sc1c(-c2ccsc2)nnn1Cc1ccccc1
InChIInChI=1S/C14H10F3N3S2/c15-14(16,17)22-13-12(11-6-7-21-9-11)18-19-20(13)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyPDPJWZABCAQAEN-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.67
Rot. Bonds4

About 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole

1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole (PubChem CID 177484149) has the molecular formula C14H10F3N3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole
PubChem CID177484149
Molecular FormulaC14H10F3N3S2
Molecular Weight341.38 g/mol
Exact Mass341.03
IUPAC Name1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole
SMILESFC(F)(F)Sc1c(-c2ccsc2)nnn1Cc1ccccc1
InChIInChI=1S/C14H10F3N3S2/c15-14(16,17)22-13-12(11-6-7-21-9-11)18-19-20(13)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyPDPJWZABCAQAEN-UHFFFAOYSA-N
XLogP4.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole?
The IUPAC name of 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole (CID 177484149) is 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole.
What is the SMILES notation for 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole?
The canonical SMILES for 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole is FC(F)(F)Sc1c(-c2ccsc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole?
The InChIKey is PDPJWZABCAQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S2/c15-14(16,17)22-13-12(11-6-7-21-9-11)18-19-20(13)8-10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole?
1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole has a molecular weight of 341.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-thiophen-3-yl-5-(trifluoromethylsulfanyl)triazole is sourced from PubChem (CID 177484149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).