[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone

C19H21N5O2S — CID 155874434

IUPAC[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2Cc3nnn(C)c3C(COCc3ccncc3)C2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-7-17(27-12-13)19(25)24-8-15(18-16(9-24)21-22-23(18)2)11-26-10-14-3-5-20-6-4-14/h3-7,12,15H,8-11H2,1-2H3
InChIKeyZPCOJVJJUOIFEU-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.54
Rot. Bonds5

About [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone

[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone (PubChem CID 155874434) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
PubChem CID155874434
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2Cc3nnn(C)c3C(COCc3ccncc3)C2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-7-17(27-12-13)19(25)24-8-15(18-16(9-24)21-22-23(18)2)11-26-10-14-3-5-20-6-4-14/h3-7,12,15H,8-11H2,1-2H3
InChIKeyZPCOJVJJUOIFEU-UHFFFAOYSA-N
XLogP2.54
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone?
The IUPAC name of [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone (CID 155874434) is [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2Cc3nnn(C)c3C(COCc3ccncc3)C2)c1.
What is the InChIKey of [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone?
The InChIKey is ZPCOJVJJUOIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-7-17(27-12-13)19(25)24-8-15(18-16(9-24)21-22-23(18)2)11-26-10-14-3-5-20-6-4-14/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone?
[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone has a molecular weight of 383.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 155874434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).