N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine

C14H17F3N4 — CID 87015904

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESCc1nnc(CN(C)Cc2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C14H17F3N4/c1-10-18-19-13(21(10)3)9-20(2)8-11-6-4-5-7-12(11)14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyNZJOGEYMSNPPTR-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.77
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 87015904) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
PubChem CID87015904
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESCc1nnc(CN(C)Cc2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C14H17F3N4/c1-10-18-19-13(21(10)3)9-20(2)8-11-6-4-5-7-12(11)14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyNZJOGEYMSNPPTR-UHFFFAOYSA-N
XLogP2.77
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine (CID 87015904) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine is Cc1nnc(CN(C)Cc2ccccc2C(F)(F)F)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NZJOGEYMSNPPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-10-18-19-13(21(10)3)9-20(2)8-11-6-4-5-7-12(11)14(15,16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 298.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 87015904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).