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

C14H22N4O4S — CID 97368853

IUPAC1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
SMILESCOC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H22N4O4S/c1-22-8-12-14-11(18(16-15-14)7-10-3-4-10)5-6-17(12)13(19)9-23(2,20)21/h10,12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeySQMZZKYSTIBVGX-LBPRGKRZSA-N
MW342.42 g/mol
LogP-0.20
Rot. Bonds6

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

1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone (PubChem CID 97368853) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
PubChem CID97368853
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
SMILESCOC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H22N4O4S/c1-22-8-12-14-11(18(16-15-14)7-10-3-4-10)5-6-17(12)13(19)9-23(2,20)21/h10,12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeySQMZZKYSTIBVGX-LBPRGKRZSA-N
XLogP-0.20
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 131649970
[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 118739252
[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 118739257
1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(oxan-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131659963
2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 131658726
2-[[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 131658939
(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368805
5-(cyclopentylmethyl)-1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131650197
3-[[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-5-methyl-1,2-oxazole
CID 131660751
(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383191
(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383189
(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383196

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone (CID 97368853) is 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone is COC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone?
The InChIKey is SQMZZKYSTIBVGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-22-8-12-14-11(18(16-15-14)7-10-3-4-10)5-6-17(12)13(19)9-23(2,20)21/h10,12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone?
1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone has a molecular weight of 342.42 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97368853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).