2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine

C14H27N5O3S — CID 118742846

IUPAC2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine
SMILESCCn1nnc2c1C(COCCN(C)C)CN(S(=O)(=O)CC)C2
InChIInChI=1S/C14H27N5O3S/c1-5-19-14-12(11-22-8-7-17(3)4)9-18(23(20,21)6-2)10-13(14)15-16-19/h12H,5-11H2,1-4H3
InChIKeyCTLDPFACXOAUQK-UHFFFAOYSA-N
MW345.47 g/mol
LogP0.13
Rot. Bonds8

About 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine

2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine (PubChem CID 118742846) has the molecular formula C14H27N5O3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine
PubChem CID118742846
Molecular FormulaC14H27N5O3S
Molecular Weight345.47 g/mol
Exact Mass345.18
IUPAC Name2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine
SMILESCCn1nnc2c1C(COCCN(C)C)CN(S(=O)(=O)CC)C2
InChIInChI=1S/C14H27N5O3S/c1-5-19-14-12(11-22-8-7-17(3)4)9-18(23(20,21)6-2)10-13(14)15-16-19/h12H,5-11H2,1-4H3
InChIKeyCTLDPFACXOAUQK-UHFFFAOYSA-N
XLogP0.13
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine (CID 118742846) is 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine is CCn1nnc2c1C(COCCN(C)C)CN(S(=O)(=O)CC)C2.
What is the InChIKey of 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine?
The InChIKey is CTLDPFACXOAUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O3S/c1-5-19-14-12(11-22-8-7-17(3)4)9-18(23(20,21)6-2)10-13(14)15-16-19/h12H,5-11H2,1-4H3.
What are the key properties of 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine?
2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine has a molecular weight of 345.47 g/mol, XLogP of 0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118742846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).