2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine

C14H12FN5S — CID 938500

IUPAC2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1cnccn1
InChIInChI=1S/C14H12FN5S/c1-20-13(12-8-16-5-6-17-12)18-19-14(20)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3
InChIKeyNBSAFINHRZGOGG-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.70
Rot. Bonds4

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

2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 938500) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID938500
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC Name2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1cnccn1
InChIInChI=1S/C14H12FN5S/c1-20-13(12-8-16-5-6-17-12)18-19-14(20)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3
InChIKeyNBSAFINHRZGOGG-UHFFFAOYSA-N
XLogP2.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine (CID 938500) is 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine is Cn1c(SCc2cccc(F)c2)nnc1-c1cnccn1.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is NBSAFINHRZGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c1-20-13(12-8-16-5-6-17-12)18-19-14(20)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3.
What are the key properties of 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine?
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 301.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 938500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).