(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol

C19H28FN5O — CID 97434536

IUPAC(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(-c2ccc(F)cc2)nc1CCN1CCN(C)CC1
InChIInChI=1S/C19H28FN5O/c1-3-17(26)14-25-18(8-9-24-12-10-23(2)11-13-24)21-19(22-25)15-4-6-16(20)7-5-15/h4-7,17,26H,3,8-14H2,1-2H3/t17-/m0/s1
InChIKeyJVMKAYJEIYLDNY-KRWDZBQOSA-N
MW361.47 g/mol
LogP1.64
Rot. Bonds7

About (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol

(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 97434536) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID97434536
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(-c2ccc(F)cc2)nc1CCN1CCN(C)CC1
InChIInChI=1S/C19H28FN5O/c1-3-17(26)14-25-18(8-9-24-12-10-23(2)11-13-24)21-19(22-25)15-4-6-16(20)7-5-15/h4-7,17,26H,3,8-14H2,1-2H3/t17-/m0/s1
InChIKeyJVMKAYJEIYLDNY-KRWDZBQOSA-N
XLogP1.64
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
CID 97116467
1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione
CID 97435603
4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124953512
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121
1-(4-fluorophenyl)-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]propan-1-amine
CID 75428016
(1S)-1-(4-fluorophenyl)-N-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]propan-1-amine
CID 97322268
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131924613
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]piperidine
CID 75204033
(2S)-1-[5-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]butan-2-ol
CID 97445776
N-butan-2-yl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018871
(2R)-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111488051

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol (CID 97434536) is (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol is CC[C@H](O)Cn1nc(-c2ccc(F)cc2)nc1CCN1CCN(C)CC1.
What is the InChIKey of (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is JVMKAYJEIYLDNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-3-17(26)14-25-18(8-9-24-12-10-23(2)11-13-24)21-19(22-25)15-4-6-16(20)7-5-15/h4-7,17,26H,3,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol?
(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 361.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 97434536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).