2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol

C18H30N6O — CID 110928986

IUPAC2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H30N6O/c1-14-16(15(2)24(22-14)11-12-25)13-19-9-6-8-18-21-20-17-7-4-3-5-10-23(17)18/h19,25H,3-13H2,1-2H3
InChIKeyQMOHHSYNHYZOAK-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.53
Rot. Bonds8

About 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol

2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol (PubChem CID 110928986) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol
PubChem CID110928986
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H30N6O/c1-14-16(15(2)24(22-14)11-12-25)13-19-9-6-8-18-21-20-17-7-4-3-5-10-23(17)18/h19,25H,3-13H2,1-2H3
InChIKeyQMOHHSYNHYZOAK-UHFFFAOYSA-N
XLogP1.53
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 86801691
1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
CID 110910977
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-1-amine
CID 107077543
2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905596
3-pyrrolidin-1-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077486
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
1-tert-butyl-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 136530008
3-methylsulfonyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077255
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol (CID 110928986) is 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNCCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol?
The InChIKey is QMOHHSYNHYZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-14-16(15(2)24(22-14)11-12-25)13-19-9-6-8-18-21-20-17-7-4-3-5-10-23(17)18/h19,25H,3-13H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol?
2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol has a molecular weight of 346.48 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 110928986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).