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

C21H25F6N5O5 — CID 118746853

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

1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746853) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746853
• Molecular Formula: C21H25F6N5O5
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1c2nnn(CC3CC3)c2CCN1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5O.2C2HF3O2/c1-23-12-16-17-15(22(20-19-17)11-13-2-3-13)6-9-21(16)10-14-4-7-18-8-5-14;2*3-2(4,5)1(6)7/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3;2*(H,6,7)
• InChIKey: HTLMIWBWUSUWJI-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 130.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746853) is 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is COCC1c2nnn(CC3CC3)c2CCN1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HTLMIWBWUSUWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.2C2HF3O2/c1-23-12-16-17-15(22(20-19-17)11-13-2-3-13)6-9-21(16)10-14-4-7-18-8-5-14;2*3-2(4,5)1(6)7/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3;2*(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).