(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one

C29H38N4OS — CID 26918523

IUPAC(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
SMILESCC(C)c1ccc(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H38N4OS/c1-20(2)24-13-14-25(26(17-24)21(3)4)28(34)22(5)35-29-31-30-27(19-32-15-9-10-16-32)33(29)18-23-11-7-6-8-12-23/h6-8,11-14,17,20-22H,9-10,15-16,18-19H2,1-5H3/t22-/m1/s1
InChIKeyYRMOOGHCKDSECL-JOCHJYFZSA-N
MW490.72 g/mol
LogP6.53
Rot. Bonds10

About (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one

(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one (PubChem CID 26918523) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
PubChem CID26918523
Molecular FormulaC29H38N4OS
Molecular Weight490.72 g/mol
Exact Mass490.28
IUPAC Name(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
SMILESCC(C)c1ccc(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H38N4OS/c1-20(2)24-13-14-25(26(17-24)21(3)4)28(34)22(5)35-29-31-30-27(19-32-15-9-10-16-32)33(29)18-23-11-7-6-8-12-23/h6-8,11-14,17,20-22H,9-10,15-16,18-19H2,1-5H3/t22-/m1/s1
InChIKeyYRMOOGHCKDSECL-JOCHJYFZSA-N
XLogP6.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one with MolForge

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Related Compounds

N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
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2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16594057
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798431
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 16515534
1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 4574527
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one?
The IUPAC name of (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one (CID 26918523) is (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one?
The canonical SMILES for (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one is CC(C)c1ccc(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C(C)C)c1.
What is the InChIKey of (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one?
The InChIKey is YRMOOGHCKDSECL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H38N4OS/c1-20(2)24-13-14-25(26(17-24)21(3)4)28(34)22(5)35-29-31-30-27(19-32-15-9-10-16-32)33(29)18-23-11-7-6-8-12-23/h6-8,11-14,17,20-22H,9-10,15-16,18-19H2,1-5H3/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one?
(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one has a molecular weight of 490.72 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 26918523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).