(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol

C20H21ClN4O — CID 167924096

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol
SMILESO[C@H](Cn1cc(-c2ccc(C3CCCN3)cc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O/c21-17-9-7-16(8-10-17)20(26)13-25-12-19(23-24-25)15-5-3-14(4-6-15)18-2-1-11-22-18/h3-10,12,18,20,22,26H,1-2,11,13H2/t18?,20-/m1/s1
InChIKeyBPUNQKWWZGSRAF-ROPPNANJSA-N
MW368.87 g/mol
LogP3.76
Rot. Bonds5

About (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol

(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol (PubChem CID 167924096) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol
PubChem CID167924096
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol
SMILESO[C@H](Cn1cc(-c2ccc(C3CCCN3)cc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O/c21-17-9-7-16(8-10-17)20(26)13-25-12-19(23-24-25)15-5-3-14(4-6-15)18-2-1-11-22-18/h3-10,12,18,20,22,26H,1-2,11,13H2/t18?,20-/m1/s1
InChIKeyBPUNQKWWZGSRAF-ROPPNANJSA-N
XLogP3.76
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol (CID 167924096) is (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol is O[C@H](Cn1cc(-c2ccc(C3CCCN3)cc2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol?
The InChIKey is BPUNQKWWZGSRAF-ROPPNANJSA-N. The full InChI is InChI=1S/C20H21ClN4O/c21-17-9-7-16(8-10-17)20(26)13-25-12-19(23-24-25)15-5-3-14(4-6-15)18-2-1-11-22-18/h3-10,12,18,20,22,26H,1-2,11,13H2/t18?,20-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol?
(1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol has a molecular weight of 368.87 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-(4-pyrrolidin-2-ylphenyl)triazol-1-yl]ethanol is sourced from PubChem (CID 167924096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).