1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 118743480

IUPAC1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(OC)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-24-13-16-11-22(9-14-5-7-17(25-2)8-6-14)12-18-19(16)23(21-20-18)10-15-3-4-15;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-13H2,1-2H3;(H,6,7)
InChIKeyKVVDAKZAOSZWOQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.08
Rot. Bonds7

About 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118743480) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118743480
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(OC)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-24-13-16-11-22(9-14-5-7-17(25-2)8-6-14)12-18-19(16)23(21-20-18)10-15-3-4-15;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-13H2,1-2H3;(H,6,7)
InChIKeyKVVDAKZAOSZWOQ-UHFFFAOYSA-N
XLogP3.08
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118743480) is 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is COCC1CN(Cc2ccc(OC)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KVVDAKZAOSZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c1-24-13-16-11-22(9-14-5-7-17(25-2)8-6-14)12-18-19(16)23(21-20-18)10-15-3-4-15;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-13H2,1-2H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).