(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol

C21H30FN3O3 — CID 70910105

IUPAC(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@@](O)(Cn1nc(C)nc1CCCCO)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H30FN3O3/c1-3-21(27,14-25-20(6-4-5-11-26)23-15(2)24-25)17-9-10-18(22)19(12-17)28-13-16-7-8-16/h9-10,12,16,26-27H,3-8,11,13-14H2,1-2H3/t21-/m1/s1
InChIKeyKRKOICZQQJMPIO-OAQYLSRUSA-N
MW391.49 g/mol
LogP3.13
Rot. Bonds11

About (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol

(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 70910105) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID70910105
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@@](O)(Cn1nc(C)nc1CCCCO)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H30FN3O3/c1-3-21(27,14-25-20(6-4-5-11-26)23-15(2)24-25)17-9-10-18(22)19(12-17)28-13-16-7-8-16/h9-10,12,16,26-27H,3-8,11,13-14H2,1-2H3/t21-/m1/s1
InChIKeyKRKOICZQQJMPIO-OAQYLSRUSA-N
XLogP3.13
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
CID 134541210
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
CID 118863570
4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
CID 139460725
6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118863567
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
CID 90273490
2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 148764976
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 157349031
2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide
CID 147940140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol (CID 70910105) is (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol is CC[C@@](O)(Cn1nc(C)nc1CCCCO)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is KRKOICZQQJMPIO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-3-21(27,14-25-20(6-4-5-11-26)23-15(2)24-25)17-9-10-18(22)19(12-17)28-13-16-7-8-16/h9-10,12,16,26-27H,3-8,11,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol?
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 391.49 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 70910105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).