2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C15H14FN5OS — CID 2565862

IUPAC2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14FN5OS/c16-11-5-2-1-4-10(11)8-14-19-20-15(21(14)17)23-9-13(22)12-6-3-7-18-12/h1-7,18H,8-9,17H2
InChIKeyQAHKRXIQKCLDBC-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.02
Rot. Bonds6

About 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2565862) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2565862
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14FN5OS/c16-11-5-2-1-4-10(11)8-14-19-20-15(21(14)17)23-9-13(22)12-6-3-7-18-12/h1-7,18H,8-9,17H2
InChIKeyQAHKRXIQKCLDBC-UHFFFAOYSA-N
XLogP2.02
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 2565862) is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is Nn1c(Cc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is QAHKRXIQKCLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c16-11-5-2-1-4-10(11)8-14-19-20-15(21(14)17)23-9-13(22)12-6-3-7-18-12/h1-7,18H,8-9,17H2.
What are the key properties of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 331.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2565862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).