1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

C16H22F2N4O — CID 71971696

IUPAC1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2nncn2C(C)C)cc(C)c1OC(F)F
InChIInChI=1S/C16H22F2N4O/c1-10(2)22-9-20-21-14(22)8-19-7-13-5-11(3)15(12(4)6-13)23-16(17)18/h5-6,9-10,16,19H,7-8H2,1-4H3
InChIKeyNGCNDZWTJBVKOA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.37
Rot. Bonds7

About 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 71971696) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID71971696
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2nncn2C(C)C)cc(C)c1OC(F)F
InChIInChI=1S/C16H22F2N4O/c1-10(2)22-9-20-21-14(22)8-19-7-13-5-11(3)15(12(4)6-13)23-16(17)18/h5-6,9-10,16,19H,7-8H2,1-4H3
InChIKeyNGCNDZWTJBVKOA-UHFFFAOYSA-N
XLogP3.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (CID 71971696) is 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is Cc1cc(CNCc2nncn2C(C)C)cc(C)c1OC(F)F.
What is the InChIKey of 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is NGCNDZWTJBVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-10(2)22-9-20-21-14(22)8-19-7-13-5-11(3)15(12(4)6-13)23-16(17)18/h5-6,9-10,16,19H,7-8H2,1-4H3.
What are the key properties of 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 324.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3,5-dimethylphenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 71971696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).