1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone

C17H22N4O2S — CID 118739560

IUPAC1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2nnn(CC3CC3)c21
InChIInChI=1S/C17H22N4O2S/c1-23-11-13-9-20(16(22)7-14-3-2-6-24-14)10-15-17(13)21(19-18-15)8-12-4-5-12/h2-3,6,12-13H,4-5,7-11H2,1H3
InChIKeyXWPFPOIZYLVQFM-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.06
Rot. Bonds6

About 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone

1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 118739560) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID118739560
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2nnn(CC3CC3)c21
InChIInChI=1S/C17H22N4O2S/c1-23-11-13-9-20(16(22)7-14-3-2-6-24-14)10-15-17(13)21(19-18-15)8-12-4-5-12/h2-3,6,12-13H,4-5,7-11H2,1H3
InChIKeyXWPFPOIZYLVQFM-UHFFFAOYSA-N
XLogP2.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 118739560) is 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone is COCC1CN(C(=O)Cc2cccs2)Cc2nnn(CC3CC3)c21.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is XWPFPOIZYLVQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-23-11-13-9-20(16(22)7-14-3-2-6-24-14)10-15-17(13)21(19-18-15)8-12-4-5-12/h2-3,6,12-13H,4-5,7-11H2,1H3.
What are the key properties of 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 346.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 118739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).