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

C20H25F3N4O3 — CID 118745431

IUPAC5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2c1CCN(CC1CC1)C2COCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-21-16-9-10-22(11-14-7-8-14)17(18(16)19-20-21)13-23-12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,14,17H,7-13H2,1H3;(H,6,7)
InChIKeyCUDGZFAMKQEVRM-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.97
Rot. Bonds6

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

5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745431) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118745431
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2c1CCN(CC1CC1)C2COCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-21-16-9-10-22(11-14-7-8-14)17(18(16)19-20-21)13-23-12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,14,17H,7-13H2,1H3;(H,6,7)
InChIKeyCUDGZFAMKQEVRM-UHFFFAOYSA-N
XLogP2.97
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745431) is 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cn1nnc2c1CCN(CC1CC1)C2COCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is CUDGZFAMKQEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.C2HF3O2/c1-21-16-9-10-22(11-14-7-8-14)17(18(16)19-20-21)13-23-12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,14,17H,7-13H2,1H3;(H,6,7).
What are the key properties of 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).