(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine

C13H20N6O3S — CID 97468594

IUPAC(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESCCn1nnc2c1CCN(S(=O)(=O)c1cn(C)cn1)[C@@H]2COC
InChIInChI=1S/C13H20N6O3S/c1-4-18-10-5-6-19(11(8-22-3)13(10)15-16-18)23(20,21)12-7-17(2)9-14-12/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeyMYBXQEVZNNDUPC-LLVKDONJSA-N
MW340.41 g/mol
LogP-0.03
Rot. Bonds5

About (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine

(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine (PubChem CID 97468594) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
PubChem CID97468594
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Name(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESCCn1nnc2c1CCN(S(=O)(=O)c1cn(C)cn1)[C@@H]2COC
InChIInChI=1S/C13H20N6O3S/c1-4-18-10-5-6-19(11(8-22-3)13(10)15-16-18)23(20,21)12-7-17(2)9-14-12/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeyMYBXQEVZNNDUPC-LLVKDONJSA-N
XLogP-0.03
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4,5-difluoro-2-methylphenyl)-[(4R)-1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 97390850
5-(cyclopentylmethyl)-1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131650197
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387021
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
3-cyclopropyl-6-[[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]pyridazine
CID 154576236
1-[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 131649970
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95824716
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
5-(methoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-2,7-naphthyridine
CID 97463690
1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(oxan-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131659963

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The IUPAC name of (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine (CID 97468594) is (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine.
What is the SMILES notation for (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The canonical SMILES for (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine is CCn1nnc2c1CCN(S(=O)(=O)c1cn(C)cn1)[C@@H]2COC.
What is the InChIKey of (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The InChIKey is MYBXQEVZNNDUPC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-4-18-10-5-6-19(11(8-22-3)13(10)15-16-18)23(20,21)12-7-17(2)9-14-12/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
(4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine has a molecular weight of 340.41 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-4-(methoxymethyl)-5-(1-methylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine is sourced from PubChem (CID 97468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).