2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride

C19H25Cl2N7O — CID 154921383

IUPAC2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
SMILESCc1nc2c([nH]1)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)CC2.Cl.Cl
InChIInChI=1S/C19H23N7O.2ClH/c1-12(20)19-23-18(14-6-4-3-5-7-14)24-26(19)11-17(27)25-9-8-15-16(10-25)22-13(2)21-15;;/h3-7,12H,8-11,20H2,1-2H3,(H,21,22);2*1H/t12-;;/m0../s1
InChIKeyXIGAZYJQMILYTE-LTCKWSDVSA-N
MW438.36 g/mol
LogP2.42
Rot. Bonds4

About 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride (PubChem CID 154921383) has the molecular formula C19H25Cl2N7O and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
PubChem CID154921383
Molecular FormulaC19H25Cl2N7O
Molecular Weight438.36 g/mol
Exact Mass437.15
IUPAC Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
SMILESCc1nc2c([nH]1)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)CC2.Cl.Cl
InChIInChI=1S/C19H23N7O.2ClH/c1-12(20)19-23-18(14-6-4-3-5-7-14)24-26(19)11-17(27)25-9-8-15-16(10-25)22-13(2)21-15;;/h3-7,12H,8-11,20H2,1-2H3,(H,21,22);2*1H/t12-;;/m0../s1
InChIKeyXIGAZYJQMILYTE-LTCKWSDVSA-N
XLogP2.42
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341159
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170504873
2-(benzotriazol-2-yl)-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131920552
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
CID 171316830
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341350
N-[2-(dimethylamino)propyl]-2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 122559105
2-phenyl-1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 72882017
2-(2-methoxyethoxy)-1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 72891552
3-(2-amino-1,3-thiazol-5-yl)-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 167881420
butyl 2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 72863884
2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 654746
1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butane-1,2-dione
CID 72843643

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride (CID 154921383) is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride is Cc1nc2c([nH]1)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)CC2.Cl.Cl.
What is the InChIKey of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride?
The InChIKey is XIGAZYJQMILYTE-LTCKWSDVSA-N. The full InChI is InChI=1S/C19H23N7O.2ClH/c1-12(20)19-23-18(14-6-4-3-5-7-14)24-26(19)11-17(27)25-9-8-15-16(10-25)22-13(2)21-15;;/h3-7,12H,8-11,20H2,1-2H3,(H,21,22);2*1H/t12-;;/m0../s1.
What are the key properties of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride?
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride has a molecular weight of 438.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride is sourced from PubChem (CID 154921383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).