2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile

C13H14FN5S — CID 71863712

IUPAC2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile
SMILESCCn1c(CCN)nnc1Sc1cccc(F)c1C#N
InChIInChI=1S/C13H14FN5S/c1-2-19-12(6-7-15)17-18-13(19)20-11-5-3-4-10(14)9(11)8-16/h3-5H,2,6-7,15H2,1H3
InChIKeyWBBHFPNFBRSXNU-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.96
Rot. Bonds5

About 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile

2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile (PubChem CID 71863712) has the molecular formula C13H14FN5S and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile
PubChem CID71863712
Molecular FormulaC13H14FN5S
Molecular Weight291.36 g/mol
Exact Mass291.10
IUPAC Name2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile
SMILESCCn1c(CCN)nnc1Sc1cccc(F)c1C#N
InChIInChI=1S/C13H14FN5S/c1-2-19-12(6-7-15)17-18-13(19)20-11-5-3-4-10(14)9(11)8-16/h3-5H,2,6-7,15H2,1H3
InChIKeyWBBHFPNFBRSXNU-UHFFFAOYSA-N
XLogP1.96
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 6466221
3,4-Diethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19716413
3,4-Diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19716420
3-Ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
3-Ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716670
3-Ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716671
(1R)-1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
CID 29768127
(1S)-1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
CID 29768130
(1R)-1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
CID 29785966
(1S)-1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
CID 29785969
2-[[5-[(4-Fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39365450
1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
CID 43107914

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile (CID 71863712) is 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile is CCn1c(CCN)nnc1Sc1cccc(F)c1C#N.
What is the InChIKey of 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile?
The InChIKey is WBBHFPNFBRSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5S/c1-2-19-12(6-7-15)17-18-13(19)20-11-5-3-4-10(14)9(11)8-16/h3-5H,2,6-7,15H2,1H3.
What are the key properties of 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile?
2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile has a molecular weight of 291.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluorobenzonitrile is sourced from PubChem (CID 71863712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).