(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C18H26N5O2S+ — CID 7902718

IUPAC(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nncn2-c2cccc(OC)c2)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-21-8-10-22(11-9-21)17(24)14(2)26-18-20-19-13-23(18)15-6-5-7-16(12-15)25-3/h5-7,12-14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1
InChIKeyYFJWTVAWZWZLFK-AWEZNQCLSA-O
MW376.51 g/mol
LogP0.50
Rot. Bonds6

About (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7902718) has the molecular formula C18H26N5O2S+ and a molecular weight of 376.51 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7902718
Molecular FormulaC18H26N5O2S+
Molecular Weight376.51 g/mol
Exact Mass376.18
IUPAC Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nncn2-c2cccc(OC)c2)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-21-8-10-22(11-9-21)17(24)14(2)26-18-20-19-13-23(18)15-6-5-7-16(12-15)25-3/h5-7,12-14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1
InChIKeyYFJWTVAWZWZLFK-AWEZNQCLSA-O
XLogP0.50
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2R)-N-cyclohexyl-N-ethyl-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902694
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 94800465
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923566
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902727
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902736
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41168965
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7902718) is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC[NH+]1CCN(C(=O)[C@H](C)Sc2nncn2-c2cccc(OC)c2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is YFJWTVAWZWZLFK-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H25N5O2S/c1-4-21-8-10-22(11-9-21)17(24)14(2)26-18-20-19-13-23(18)15-6-5-7-16(12-15)25-3/h5-7,12-14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 376.51 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7902718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).