7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C18H21N5OS — CID 155874766

IUPAC7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1ccsc1CN1CCn2c(COCc3cccnc3)nnc2C1
InChIInChI=1S/C18H21N5OS/c1-14-4-8-25-16(14)10-22-6-7-23-17(11-22)20-21-18(23)13-24-12-15-3-2-5-19-9-15/h2-5,8-9H,6-7,10-13H2,1H3
InChIKeyCCOLEHBCNLPYGS-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.78
Rot. Bonds6

About 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 155874766) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID155874766
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1ccsc1CN1CCn2c(COCc3cccnc3)nnc2C1
InChIInChI=1S/C18H21N5OS/c1-14-4-8-25-16(14)10-22-6-7-23-17(11-22)20-21-18(23)13-24-12-15-3-2-5-19-9-15/h2-5,8-9H,6-7,10-13H2,1H3
InChIKeyCCOLEHBCNLPYGS-UHFFFAOYSA-N
XLogP2.78
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(cyclohexylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155878450
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405262
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155843801
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413613
N-[[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenoxyacetamide
CID 26350838
(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124912506
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
3-(methoxymethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405234
N-[[7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]pyridin-3-amine
CID 97405764
3-[5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 53192076
8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131694746
4-methyl-12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92563974

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 155874766) is 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Cc1ccsc1CN1CCn2c(COCc3cccnc3)nnc2C1.
What is the InChIKey of 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CCOLEHBCNLPYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-14-4-8-25-16(14)10-22-6-7-23-17(11-22)20-21-18(23)13-24-12-15-3-2-5-19-9-15/h2-5,8-9H,6-7,10-13H2,1H3.
What are the key properties of 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 355.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 155874766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).