4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile

C12H11FN4OS — CID 60704214

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11FN4OS/c1-2-17-11(18)15-16-12(17)19-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,7H2,1H3,(H,15,18)
InChIKeyIFATUWBEOYSPOT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.89
Rot. Bonds4

About 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 60704214) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID60704214
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11FN4OS/c1-2-17-11(18)15-16-12(17)19-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,7H2,1H3,(H,15,18)
InChIKeyIFATUWBEOYSPOT-UHFFFAOYSA-N
XLogP1.89
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17411325
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970392
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 114166570
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17456629
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile (CID 60704214) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile is CCn1c(SCc2ccc(C#N)cc2F)n[nH]c1=O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is IFATUWBEOYSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-2-17-11(18)15-16-12(17)19-7-9-4-3-8(6-14)5-10(9)13/h3-5H,2,7H2,1H3,(H,15,18).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 278.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 60704214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).