(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C27H28N6OS — CID 41118113

IUPAC(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H28N6OS/c1-21(26(34)32-18-16-31(17-19-32)24-10-6-3-7-11-24)35-27-30-29-25(23-12-14-28-15-13-23)33(27)20-22-8-4-2-5-9-22/h2-15,21H,16-20H2,1H3/t21-/m0/s1
InChIKeyVUOQKWLCXSTRHD-NRFANRHFSA-N
MW484.63 g/mol
LogP4.22
Rot. Bonds7

About (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 41118113) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID41118113
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H28N6OS/c1-21(26(34)32-18-16-31(17-19-32)24-10-6-3-7-11-24)35-27-30-29-25(23-12-14-28-15-13-23)33(27)20-22-8-4-2-5-9-22/h2-15,21H,16-20H2,1H3/t21-/m0/s1
InChIKeyVUOQKWLCXSTRHD-NRFANRHFSA-N
XLogP4.22
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 41208058
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
1-[2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55526386
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
(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]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (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) is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is VUOQKWLCXSTRHD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-21(26(34)32-18-16-31(17-19-32)24-10-6-3-7-11-24)35-27-30-29-25(23-12-14-28-15-13-23)33(27)20-22-8-4-2-5-9-22/h2-15,21H,16-20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 484.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 41118113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).