6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine

C17H20F3N5O — CID 166099140

IUPAC6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)nc1C
InChIInChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(17(18,19)20)8-14(13)26-2)24-25-16(23-10)22-9-12-4-3-7-21-12/h5-6,8,12,21H,3-4,7,9H2,1-2H3,(H,22,23,25)/t12-/m0/s1
InChIKeyIYRQGIUPEZSDNF-LBPRGKRZSA-N
MW367.38 g/mol
LogP3.04
Rot. Bonds5

About 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine

6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine (PubChem CID 166099140) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine
PubChem CID166099140
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)nc1C
InChIInChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(17(18,19)20)8-14(13)26-2)24-25-16(23-10)22-9-12-4-3-7-21-12/h5-6,8,12,21H,3-4,7,9H2,1-2H3,(H,22,23,25)/t12-/m0/s1
InChIKeyIYRQGIUPEZSDNF-LBPRGKRZSA-N
XLogP3.04
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine (CID 166099140) is 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine is COc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)nc1C.
What is the InChIKey of 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine?
The InChIKey is IYRQGIUPEZSDNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-10-15(13-6-5-11(17(18,19)20)8-14(13)26-2)24-25-16(23-10)22-9-12-4-3-7-21-12/h5-6,8,12,21H,3-4,7,9H2,1-2H3,(H,22,23,25)/t12-/m0/s1.
What are the key properties of 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine?
6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine has a molecular weight of 367.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 166099140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).