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

C12H9F4N5O — CID 15240397

IUPAC2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(N)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H9F4N5O/c1-2-20-10(12(14,15)16)19-21(11(20)22)9-4-8(18)6(5-17)3-7(9)13/h3-4H,2,18H2,1H3
InChIKeyDGKFDUOWPRHDDN-UHFFFAOYSA-N
MW315.23 g/mol
LogP1.67
Rot. Bonds2

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

2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile (PubChem CID 15240397) has the molecular formula C12H9F4N5O and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile
PubChem CID15240397
Molecular FormulaC12H9F4N5O
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(N)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H9F4N5O/c1-2-20-10(12(14,15)16)19-21(11(20)22)9-4-8(18)6(5-17)3-7(9)13/h3-4H,2,18H2,1H3
InChIKeyDGKFDUOWPRHDDN-UHFFFAOYSA-N
XLogP1.67
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide
CID 11732828
N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
CID 11761032
2,5-Difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile
CID 12040803
2,5-Difluoro-4-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
CID 12040806
2,5-Difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
CID 12040807
2,5-Difluoro-4-(8-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
CID 12040808
2,5-Difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile
CID 14699625
4-(3,4-Dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile
CID 14699627
1-[6-fluoroquinolin-2(1H)-one-7-yl]-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
CID 14819729
N-[2-cyano-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenyl]ethanesulfonamide
CID 15240395
2-Amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide
CID 15240398
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15240402

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile (CID 15240397) is 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile is CCn1c(C(F)(F)F)nn(-c2cc(N)c(C#N)cc2F)c1=O.
What is the InChIKey of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile?
The InChIKey is DGKFDUOWPRHDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N5O/c1-2-20-10(12(14,15)16)19-21(11(20)22)9-4-8(18)6(5-17)3-7(9)13/h3-4H,2,18H2,1H3.
What are the key properties of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile?
2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile has a molecular weight of 315.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 15240397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).