2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one

C13H23N5O2S — CID 70788378

IUPAC2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
SMILESCSCCC(O)C(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C13H23N5O2S/c1-21-9-2-12(19)13(20)17-6-3-16(4-7-17)5-8-18-11-14-10-15-18/h10-12,19H,2-9H2,1H3
InChIKeyIKXGXSAHKWDTID-UHFFFAOYSA-N
MW313.43 g/mol
LogP-0.46
Rot. Bonds7

About 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one

2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one (PubChem CID 70788378) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
PubChem CID70788378
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
SMILESCSCCC(O)C(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C13H23N5O2S/c1-21-9-2-12(19)13(20)17-6-3-16(4-7-17)5-8-18-11-14-10-15-18/h10-12,19H,2-9H2,1H3
InChIKeyIKXGXSAHKWDTID-UHFFFAOYSA-N
XLogP-0.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 97140521
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
1,5,5-trimethyl-4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91840554
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 74235053
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 118778339
2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 70771246
cyclopropyl-[(2R)-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 124851829

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one (CID 70788378) is 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one is CSCCC(O)C(=O)N1CCN(CCn2cncn2)CC1.
What is the InChIKey of 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one?
The InChIKey is IKXGXSAHKWDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-21-9-2-12(19)13(20)17-6-3-16(4-7-17)5-8-18-11-14-10-15-18/h10-12,19H,2-9H2,1H3.
What are the key properties of 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one?
2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one has a molecular weight of 313.43 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70788378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).