(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C19H27N5OS — CID 29324299

IUPAC(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(C)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H27N5OS/c1-4-22-10-12-23(13-11-22)18(25)15(2)26-19-21-20-16(3)24(19)14-17-8-6-5-7-9-17/h5-9,15H,4,10-14H2,1-3H3/t15-/m1/s1
InChIKeyZLWLUNKFFYENCJ-OAHLLOKOSA-N
MW373.53 g/mol
LogP2.28
Rot. Bonds6

About (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 29324299) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID29324299
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(C)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H27N5OS/c1-4-22-10-12-23(13-11-22)18(25)15(2)26-19-21-20-16(3)24(19)14-17-8-6-5-7-9-17/h5-9,15H,4,10-14H2,1-3H3/t15-/m1/s1
InChIKeyZLWLUNKFFYENCJ-OAHLLOKOSA-N
XLogP2.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
(2S)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25392553
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 83286480
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7252586
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 29324299) is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@@H](C)Sc2nnc(C)n2Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is ZLWLUNKFFYENCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-4-22-10-12-23(13-11-22)18(25)15(2)26-19-21-20-16(3)24(19)14-17-8-6-5-7-9-17/h5-9,15H,4,10-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 373.53 g/mol, XLogP of 2.28, 6 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 29324299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).