[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine

C17H16F2N4 — CID 94936044

IUPAC[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
SMILESCc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H16F2N4/c1-10-4-3-5-16(11(10)2)23-17(15(9-20)21-22-23)12-6-7-13(18)14(19)8-12/h3-8H,9,20H2,1-2H3
InChIKeyVJKPOCGYPZQYDC-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.29
Rot. Bonds3

About [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine

[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine (PubChem CID 94936044) has the molecular formula C17H16F2N4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
PubChem CID94936044
Molecular FormulaC17H16F2N4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
SMILESCc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H16F2N4/c1-10-4-3-5-16(11(10)2)23-17(15(9-20)21-22-23)12-6-7-13(18)14(19)8-12/h3-8H,9,20H2,1-2H3
InChIKeyVJKPOCGYPZQYDC-UHFFFAOYSA-N
XLogP3.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dimethylphenyl)-5-(4-fluorophenyl)triazol-4-yl]methanamine
CID 82195761
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 94937203
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
[1-(2,4-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82198604
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
[1-(5-chloro-2-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82196353
[1,5-bis(2-fluorophenyl)triazol-4-yl]methanamine
CID 82196565
[5-(3-fluorophenyl)-1-(2-methoxy-5-methylphenyl)triazol-4-yl]methanamine
CID 94940092
[1-(2,3-dimethylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanol
CID 82195695
[5-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)triazol-4-yl]methanamine
CID 94938674

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine (CID 94936044) is [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine is Cc1cccc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)c1C.
What is the InChIKey of [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine?
The InChIKey is VJKPOCGYPZQYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4/c1-10-4-3-5-16(11(10)2)23-17(15(9-20)21-22-23)12-6-7-13(18)14(19)8-12/h3-8H,9,20H2,1-2H3.
What are the key properties of [5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine?
[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine has a molecular weight of 314.34 g/mol, XLogP of 3.29, 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-(2,3-dimethylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94936044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).