2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol

C20H29ClN4O3 — CID 155493936

IUPAC2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESCCCO[C@@H]1C[C@@H](c2nc(COc3cccc(Cl)c3)nn2CCO)CC[C@H]1N
InChIInChI=1S/C20H29ClN4O3/c1-2-10-27-18-11-14(6-7-17(18)22)20-23-19(24-25(20)8-9-26)13-28-16-5-3-4-15(21)12-16/h3-5,12,14,17-18,26H,2,6-11,13,22H2,1H3/t14-,17+,18+/m0/s1
InChIKeyVTGOQZOQQYYMSE-BMGDILEWSA-N
MW408.93 g/mol
LogP2.89
Rot. Bonds9

About 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol

2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 155493936) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID155493936
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESCCCO[C@@H]1C[C@@H](c2nc(COc3cccc(Cl)c3)nn2CCO)CC[C@H]1N
InChIInChI=1S/C20H29ClN4O3/c1-2-10-27-18-11-14(6-7-17(18)22)20-23-19(24-25(20)8-9-26)13-28-16-5-3-4-15(21)12-16/h3-5,12,14,17-18,26H,2,6-11,13,22H2,1H3/t14-,17+,18+/m0/s1
InChIKeyVTGOQZOQQYYMSE-BMGDILEWSA-N
XLogP2.89
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(3-chlorophenoxy)methyl]-5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1,2,4-triazol-1-yl]propan-1-ol
CID 146041075
2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol
CID 131899456
2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid
CID 155940455
(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
CID 163334980
(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154912146
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 155915876
1-chloro-3-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 107942730
3-(3-ethoxyphenoxy)-2-propoxycyclobutan-1-amine
CID 107943638
3-[(3-chlorophenoxy)methyl]-1-methylpyrazol-5-amine
CID 82083972
2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
CID 3051323
1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
CID 79542672
[2-[(3-chlorophenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82431984

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol (CID 155493936) is 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol is CCCO[C@@H]1C[C@@H](c2nc(COc3cccc(Cl)c3)nn2CCO)CC[C@H]1N.
What is the InChIKey of 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is VTGOQZOQQYYMSE-BMGDILEWSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-2-10-27-18-11-14(6-7-17(18)22)20-23-19(24-25(20)8-9-26)13-28-16-5-3-4-15(21)12-16/h3-5,12,14,17-18,26H,2,6-11,13,22H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol?
2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 408.93 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 155493936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).