[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine

C16H14F2N4 — CID 82198084

IUPAC[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
SMILESCc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H14F2N4/c1-10-3-2-4-12(7-10)22-16(15(9-19)20-21-22)11-5-6-13(17)14(18)8-11/h2-8H,9,19H2,1H3
InChIKeyFHMLKEUYCONERK-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.98
Rot. Bonds3

About [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine

[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine (PubChem CID 82198084) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
PubChem CID82198084
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
SMILESCc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H14F2N4/c1-10-3-2-4-12(7-10)22-16(15(9-19)20-21-22)11-5-6-13(17)14(18)8-11/h2-8H,9,19H2,1H3
InChIKeyFHMLKEUYCONERK-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
CID 94936044
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
[5-(2-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198074
4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
CID 56769786
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
[5-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)triazol-4-yl]methanamine
CID 94938674
[5-(3-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769387
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160
[1-(2,4-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82198604
[5-(4-methoxyphenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769366
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94937736

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine (CID 82198084) is [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine is Cc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1.
What is the InChIKey of [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine?
The InChIKey is FHMLKEUYCONERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4/c1-10-3-2-4-12(7-10)22-16(15(9-19)20-21-22)11-5-6-13(17)14(18)8-11/h2-8H,9,19H2,1H3.
What are the key properties of [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine?
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine has a molecular weight of 300.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82198084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).