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

C14H18N4O2S — CID 118739577

IUPAC1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2nnn(C)c21
InChIInChI=1S/C14H18N4O2S/c1-17-14-10(9-20-2)7-18(8-12(14)15-16-17)13(19)6-11-4-3-5-21-11/h3-5,10H,6-9H2,1-2H3
InChIKeyHGMJMSPDOXRZPI-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.19
Rot. Bonds4

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

1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 118739577) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID118739577
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2nnn(C)c21
InChIInChI=1S/C14H18N4O2S/c1-17-14-10(9-20-2)7-18(8-12(14)15-16-17)13(19)6-11-4-3-5-21-11/h3-5,10H,6-9H2,1-2H3
InChIKeyHGMJMSPDOXRZPI-UHFFFAOYSA-N
XLogP1.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 118739577) is 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone is COCC1CN(C(=O)Cc2cccs2)Cc2nnn(C)c21.
What is the InChIKey of 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is HGMJMSPDOXRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17-14-10(9-20-2)7-18(8-12(14)15-16-17)13(19)6-11-4-3-5-21-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 306.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 118739577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).