(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

C19H28N5OS+ — CID 7625602

IUPAC(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccccc1
InChIInChI=1S/C19H27N5OS/c1-4-22-11-13-23(14-12-22)18(25)15(3)26-19-21-20-17(24(19)5-2)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3/p+1/t15-/m1/s1
InChIKeyUQEGCLODRUGZIC-OAHLLOKOSA-O
MW374.53 g/mol
LogP1.19
Rot. Bonds6

About (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 7625602) has the molecular formula C19H28N5OS+ and a molecular weight of 374.53 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID7625602
Molecular FormulaC19H28N5OS+
Molecular Weight374.53 g/mol
Exact Mass374.20
IUPAC Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccccc1
InChIInChI=1S/C19H27N5OS/c1-4-22-11-13-23(14-12-22)18(25)15(3)26-19-21-20-17(24(19)5-2)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3/p+1/t15-/m1/s1
InChIKeyUQEGCLODRUGZIC-OAHLLOKOSA-O
XLogP1.19
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16506691
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16514734
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 7145311
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84826663
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8739864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (CID 7625602) is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is CCn1c(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccccc1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is UQEGCLODRUGZIC-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H27N5OS/c1-4-22-11-13-23(14-12-22)18(25)15(3)26-19-21-20-17(24(19)5-2)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 374.53 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 7625602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).