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

C11H12F2N4 — CID 55147553

IUPAC[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine
SMILESCc1nc(C)n(-c2c(F)cc(CN)cc2F)n1
InChIInChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)11-9(12)3-8(5-14)4-10(11)13/h3-4H,5,14H2,1-2H3
InChIKeyYJTRPNGHLFGHEB-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.62
Rot. Bonds2

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

[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine (PubChem CID 55147553) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine
PubChem CID55147553
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine
SMILESCc1nc(C)n(-c2c(F)cc(CN)cc2F)n1
InChIInChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)11-9(12)3-8(5-14)4-10(11)13/h3-4H,5,14H2,1-2H3
InChIKeyYJTRPNGHLFGHEB-UHFFFAOYSA-N
XLogP1.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine?
The IUPAC name of [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine (CID 55147553) is [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine.
What is the SMILES notation for [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine?
The canonical SMILES for [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine is Cc1nc(C)n(-c2c(F)cc(CN)cc2F)n1.
What is the InChIKey of [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine?
The InChIKey is YJTRPNGHLFGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)11-9(12)3-8(5-14)4-10(11)13/h3-4H,5,14H2,1-2H3.
What are the key properties of [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine?
[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine has a molecular weight of 238.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine is sourced from PubChem (CID 55147553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).