(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride

C17H23Cl2FN6O — CID 154915307

IUPAC(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
SMILESCCCn1nc(COc2ccc(F)cc2)nc1[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C17H21FN6O.2ClH/c1-2-7-24-17(15(19)8-13-9-20-11-21-13)22-16(23-24)10-25-14-5-3-12(18)4-6-14;;/h3-6,9,11,15H,2,7-8,10,19H2,1H3,(H,20,21);2*1H/t15-;;/m0../s1
InChIKeyQKXROYRHENYUJW-CKUXDGONSA-N
MW417.32 g/mol
LogP3.22
Rot. Bonds8

About (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride

(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride (PubChem CID 154915307) has the molecular formula C17H23Cl2FN6O and a molecular weight of 417.32 g/mol. Its IUPAC name is (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
PubChem CID154915307
Molecular FormulaC17H23Cl2FN6O
Molecular Weight417.32 g/mol
Exact Mass416.13
IUPAC Name(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
SMILESCCCn1nc(COc2ccc(F)cc2)nc1[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C17H21FN6O.2ClH/c1-2-7-24-17(15(19)8-13-9-20-11-21-13)22-16(23-24)10-25-14-5-3-12(18)4-6-14;;/h3-6,9,11,15H,2,7-8,10,19H2,1H3,(H,20,21);2*1H/t15-;;/m0../s1
InChIKeyQKXROYRHENYUJW-CKUXDGONSA-N
XLogP3.22
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-1-methylbenzimidazol-2-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 54920207
2-(1H-imidazol-5-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62694253
1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
CID 131940804
(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine
CID 131931148
(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 72852668
(1R)-2-(1H-imidazol-5-yl)-1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104895424
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
5-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole-3,4-diamine
CID 104895432
(1S)-2-(1H-imidazol-5-yl)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104895409
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
(1S)-2-(1H-imidazol-5-yl)-1-pyrimidin-2-ylethanamine
CID 165485208

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride?
The IUPAC name of (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride (CID 154915307) is (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride.
What is the SMILES notation for (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride?
The canonical SMILES for (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride is CCCn1nc(COc2ccc(F)cc2)nc1[C@@H](N)Cc1cnc[nH]1.Cl.Cl.
What is the InChIKey of (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride?
The InChIKey is QKXROYRHENYUJW-CKUXDGONSA-N. The full InChI is InChI=1S/C17H21FN6O.2ClH/c1-2-7-24-17(15(19)8-13-9-20-11-21-13)22-16(23-24)10-25-14-5-3-12(18)4-6-14;;/h3-6,9,11,15H,2,7-8,10,19H2,1H3,(H,20,21);2*1H/t15-;;/m0../s1.
What are the key properties of (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride?
(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride has a molecular weight of 417.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 154915307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).