(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

C14H17F3N4O — CID 119048959

IUPAC(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCc1nnc(CN[C@@H](C)c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C14H17F3N4O/c1-9(18-8-13-20-19-10(2)21(13)3)11-4-6-12(7-5-11)22-14(15,16)17/h4-7,9,18H,8H2,1-3H3/t9-/m0/s1
InChIKeyRCUWLUALCWSYPT-VIFPVBQESA-N
MW314.31 g/mol
LogP2.87
Rot. Bonds5

About (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 119048959) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID119048959
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCc1nnc(CN[C@@H](C)c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C14H17F3N4O/c1-9(18-8-13-20-19-10(2)21(13)3)11-4-6-12(7-5-11)22-14(15,16)17/h4-7,9,18H,8H2,1-3H3/t9-/m0/s1
InChIKeyRCUWLUALCWSYPT-VIFPVBQESA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (CID 119048959) is (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is Cc1nnc(CN[C@@H](C)c2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is RCUWLUALCWSYPT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-9(18-8-13-20-19-10(2)21(13)3)11-4-6-12(7-5-11)22-14(15,16)17/h4-7,9,18H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 314.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 119048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).