(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

C21H21ClN4O — CID 50960929

IUPAC(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1-n1nc(CCc2ccccc2)nc1[C@H]1CCC(=O)N1
InChIInChI=1S/C21H21ClN4O/c1-14-13-16(22)8-10-18(14)26-21(17-9-12-20(27)23-17)24-19(25-26)11-7-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyGDBHUICZHDGXAV-QGZVFWFLSA-N
MW380.88 g/mol
LogP3.97
Rot. Bonds5

About (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 50960929) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID50960929
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1-n1nc(CCc2ccccc2)nc1[C@H]1CCC(=O)N1
InChIInChI=1S/C21H21ClN4O/c1-14-13-16(22)8-10-18(14)26-21(17-9-12-20(27)23-17)24-19(25-26)11-7-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyGDBHUICZHDGXAV-QGZVFWFLSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 50960929) is (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is Cc1cc(Cl)ccc1-n1nc(CCc2ccccc2)nc1[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is GDBHUICZHDGXAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-13-16(22)8-10-18(14)26-21(17-9-12-20(27)23-17)24-19(25-26)11-7-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 380.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 50960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).