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

C22H33F3N4O3 — CID 118744440

IUPAC5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CCC(CN2Cc3nnn(CC4CC4)c3C(COCC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O.C2HF3O2/c1-2-4-15(3-1)9-23-11-18(14-25-13-17-7-8-17)20-19(12-23)21-22-24(20)10-16-5-6-16;3-2(4,5)1(6)7/h15-18H,1-14H2;(H,6,7)
InChIKeyCOHAKDSCARBEAV-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.84
Rot. Bonds8

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

5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118744440) has the molecular formula C22H33F3N4O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118744440
Molecular FormulaC22H33F3N4O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CCC(CN2Cc3nnn(CC4CC4)c3C(COCC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O.C2HF3O2/c1-2-4-15(3-1)9-23-11-18(14-25-13-17-7-8-17)20-19(12-23)21-22-24(20)10-16-5-6-16;3-2(4,5)1(6)7/h15-18H,1-14H2;(H,6,7)
InChIKeyCOHAKDSCARBEAV-UHFFFAOYSA-N
XLogP3.84
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118744440) is 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is C1CCC(CN2Cc3nnn(CC4CC4)c3C(COCC3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is COHAKDSCARBEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.C2HF3O2/c1-2-4-15(3-1)9-23-11-18(14-25-13-17-7-8-17)20-19(12-23)21-22-24(20)10-16-5-6-16;3-2(4,5)1(6)7/h15-18H,1-14H2;(H,6,7).
What are the key properties of 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 458.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).