[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C28H28N4OS — CID 83290431

IUPAC[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C28H28N4OS/c33-27(31-17-9-10-18-31)25-16-8-7-15-24(25)21-34-28-30-29-26(19-22-11-3-1-4-12-22)32(28)20-23-13-5-2-6-14-23/h1-8,11-16H,9-10,17-21H2
InChIKeyPTVXCHDCHQSPOT-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.45
Rot. Bonds8

About [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 83290431) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID83290431
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C28H28N4OS/c33-27(31-17-9-10-18-31)25-16-8-7-15-24(25)21-34-28-30-29-26(19-22-11-3-1-4-12-22)32(28)20-23-13-5-2-6-14-23/h1-8,11-16H,9-10,17-21H2
InChIKeyPTVXCHDCHQSPOT-UHFFFAOYSA-N
XLogP5.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 83290431) is [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccccc1CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)N1CCCC1.
What is the InChIKey of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PTVXCHDCHQSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c33-27(31-17-9-10-18-31)25-16-8-7-15-24(25)21-34-28-30-29-26(19-22-11-3-1-4-12-22)32(28)20-23-13-5-2-6-14-23/h1-8,11-16H,9-10,17-21H2.
What are the key properties of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 468.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 83290431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).