4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile

C19H15F2N5O — CID 67364613

IUPAC4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile
SMILESCc1cc(-c2nnc(N)nc2-c2ccc(OC(F)F)cc2)cc(C)c1C#N
InChIInChI=1S/C19H15F2N5O/c1-10-7-13(8-11(2)15(10)9-22)17-16(24-19(23)26-25-17)12-3-5-14(6-4-12)27-18(20)21/h3-8,18H,1-2H3,(H2,23,24,26)
InChIKeyWQMTZOQDYGNJHK-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.88
Rot. Bonds4

About 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile

4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile (PubChem CID 67364613) has the molecular formula C19H15F2N5O and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile
PubChem CID67364613
Molecular FormulaC19H15F2N5O
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile
SMILESCc1cc(-c2nnc(N)nc2-c2ccc(OC(F)F)cc2)cc(C)c1C#N
InChIInChI=1S/C19H15F2N5O/c1-10-7-13(8-11(2)15(10)9-22)17-16(24-19(23)26-25-17)12-3-5-14(6-4-12)27-18(20)21/h3-8,18H,1-2H3,(H2,23,24,26)
InChIKeyWQMTZOQDYGNJHK-UHFFFAOYSA-N
XLogP3.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anitrazafen
CID 44410
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-(methylthio)-
CID 617240
Benzaldehyde, (5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl)hydrazone
CID 24834231
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-
CID 210212
1,2,4-Triazin-3-amine, 5,6-bis(4-methoxyphenyl)-N-2-propenyl-
CID 3062888
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-phenoxy-
CID 3062889
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-phenoxy-, 2-oxide
CID 6410620
1,2,4-Triazin-3-amine, 5,6-bis(4-methoxyphenyl)-N-methyl-, 1-oxide
CID 24847123
5,6-bis(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazin-3-amine
CID 72206254
N-[(E)-(4-fluorophenyl)methylideneamino]-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 72206256
6-(4-(Dimethylamino)phenyl)-5-(4-methoxy-phenyl)-1,2,4-triazin-3-amine
CID 67365798
N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 31043250

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile (CID 67364613) is 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile is Cc1cc(-c2nnc(N)nc2-c2ccc(OC(F)F)cc2)cc(C)c1C#N.
What is the InChIKey of 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile?
The InChIKey is WQMTZOQDYGNJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O/c1-10-7-13(8-11(2)15(10)9-22)17-16(24-19(23)26-25-17)12-3-5-14(6-4-12)27-18(20)21/h3-8,18H,1-2H3,(H2,23,24,26).
What are the key properties of 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile?
4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile has a molecular weight of 367.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-6-yl]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 67364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).