(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H24N4O2S — CID 96541991

IUPAC(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H24N4O2S/c1-3-14-26-21(28)23-24-22(26)29-17(2)20(27)25(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,28)/t17-/m1/s1
InChIKeyRADDEVTUIDRCAN-QGZVFWFLSA-N
MW408.53 g/mol
LogP3.47
Rot. Bonds9

About (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 96541991) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID96541991
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H24N4O2S/c1-3-14-26-21(28)23-24-22(26)29-17(2)20(27)25(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,28)/t17-/m1/s1
InChIKeyRADDEVTUIDRCAN-QGZVFWFLSA-N
XLogP3.47
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 96541991) is (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O.
What is the InChIKey of (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is RADDEVTUIDRCAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-14-26-21(28)23-24-22(26)29-17(2)20(27)25(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,28)/t17-/m1/s1.
What are the key properties of (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 408.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 96541991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).