(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

C20H21N5O — CID 164632130

IUPAC(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1cccc(Cn2nc(Cc3cccnc3)nc2[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C20H21N5O/c1-14-4-2-5-16(10-14)13-25-20(17-7-8-19(26)22-17)23-18(24-25)11-15-6-3-9-21-12-15/h2-6,9-10,12,17H,7-8,11,13H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyHFUPBWLNRURCSF-KRWDZBQOSA-N
MW347.42 g/mol
LogP2.57
Rot. Bonds5

About (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 164632130) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID164632130
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1cccc(Cn2nc(Cc3cccnc3)nc2[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C20H21N5O/c1-14-4-2-5-16(10-14)13-25-20(17-7-8-19(26)22-17)23-18(24-25)11-15-6-3-9-21-12-15/h2-6,9-10,12,17H,7-8,11,13H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyHFUPBWLNRURCSF-KRWDZBQOSA-N
XLogP2.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 164632130) is (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is Cc1cccc(Cn2nc(Cc3cccnc3)nc2[C@@H]2CCC(=O)N2)c1.
What is the InChIKey of (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is HFUPBWLNRURCSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-4-2-5-16(10-14)13-25-20(17-7-8-19(26)22-17)23-18(24-25)11-15-6-3-9-21-12-15/h2-6,9-10,12,17H,7-8,11,13H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
(5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(3-methylphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 164632130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).