3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H25N5O2S — CID 8629889

IUPAC3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)n[nH]c1=O
InChIInChI=1S/C14H25N5O2S/c1-4-6-19-13(21)15-16-14(19)22-11(3)12(20)18-9-7-17(5-2)8-10-18/h11H,4-10H2,1-3H3,(H,15,21)/t11-/m0/s1
InChIKeyKDQGWYBQEKJJOS-NSHDSACASA-N
MW327.45 g/mol
LogP0.63
Rot. Bonds6

About 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8629889) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8629889
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)n[nH]c1=O
InChIInChI=1S/C14H25N5O2S/c1-4-6-19-13(21)15-16-14(19)22-11(3)12(20)18-9-7-17(5-2)8-10-18/h11H,4-10H2,1-3H3,(H,15,21)/t11-/m0/s1
InChIKeyKDQGWYBQEKJJOS-NSHDSACASA-N
XLogP0.63
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62884573
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 55323186
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979329
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8629889) is 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)n[nH]c1=O.
What is the InChIKey of 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDQGWYBQEKJJOS-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-4-6-19-13(21)15-16-14(19)22-11(3)12(20)18-9-7-17(5-2)8-10-18/h11H,4-10H2,1-3H3,(H,15,21)/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 327.45 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8629889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).