(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide

C23H26N4OS — CID 39967203

IUPAC(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H26N4OS/c1-3-26(4-2)22(28)20(17-11-7-5-8-12-17)29-23-24-21(18-15-16-18)27(25-23)19-13-9-6-10-14-19/h5-14,18,20H,3-4,15-16H2,1-2H3/t20-/m0/s1
InChIKeyOGGILTZNWBQONM-FQEVSTJZSA-N
MW406.56 g/mol
LogP4.85
Rot. Bonds8

About (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide

(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide (PubChem CID 39967203) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
PubChem CID39967203
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H26N4OS/c1-3-26(4-2)22(28)20(17-11-7-5-8-12-17)29-23-24-21(18-15-16-18)27(25-23)19-13-9-6-10-14-19/h5-14,18,20H,3-4,15-16H2,1-2H3/t20-/m0/s1
InChIKeyOGGILTZNWBQONM-FQEVSTJZSA-N
XLogP4.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967204
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8636040
(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 30135766
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 8515312
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
CID 126829819
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7996163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide (CID 39967203) is (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is OGGILTZNWBQONM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-26(4-2)22(28)20(17-11-7-5-8-12-17)29-23-24-21(18-15-16-18)27(25-23)19-13-9-6-10-14-19/h5-14,18,20H,3-4,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 406.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 39967203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).