(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one

C20H21N5O — CID 95134967

IUPAC(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCc1cnccc1-n1nc(C(C)C)nc1C[C@H]1NC(=O)c2ccccc21
InChIInChI=1S/C20H21N5O/c1-12(2)19-23-18(25(24-19)17-8-9-21-11-13(17)3)10-16-14-6-4-5-7-15(14)20(26)22-16/h4-9,11-12,16H,10H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeySGVVROAGDKAHLB-MRXNPFEDSA-N
MW347.42 g/mol
LogP3.12
Rot. Bonds4

About (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one

(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 95134967) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
PubChem CID95134967
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCc1cnccc1-n1nc(C(C)C)nc1C[C@H]1NC(=O)c2ccccc21
InChIInChI=1S/C20H21N5O/c1-12(2)19-23-18(25(24-19)17-8-9-21-11-13(17)3)10-16-14-6-4-5-7-15(14)20(26)22-16/h4-9,11-12,16H,10H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeySGVVROAGDKAHLB-MRXNPFEDSA-N
XLogP3.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one (CID 95134967) is (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one is Cc1cnccc1-n1nc(C(C)C)nc1C[C@H]1NC(=O)c2ccccc21.
What is the InChIKey of (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is SGVVROAGDKAHLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O/c1-12(2)19-23-18(25(24-19)17-8-9-21-11-13(17)3)10-16-14-6-4-5-7-15(14)20(26)22-16/h4-9,11-12,16H,10H2,1-3H3,(H,22,26)/t16-/m1/s1.
What are the key properties of (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 95134967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).