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

C14H12FN3S2 — CID 662988

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H12FN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyPTBOVXACVWXRBG-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.97
Rot. Bonds4

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

3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 662988) has the molecular formula C14H12FN3S2 and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID662988
Molecular FormulaC14H12FN3S2
Molecular Weight305.40 g/mol
Exact Mass305.05
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H12FN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyPTBOVXACVWXRBG-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 662988) is 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCc2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is PTBOVXACVWXRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 305.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).