4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

C16H23N5S2 — CID 95635128

IUPAC4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESC[C@H]1CN(C)CCN1Cn1nc(-c2cccs2)n(C2CC2)c1=S
InChIInChI=1S/C16H23N5S2/c1-12-10-18(2)7-8-19(12)11-20-16(22)21(13-5-6-13)15(17-20)14-4-3-9-23-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyTWYPQQBALIZUEJ-LBPRGKRZSA-N
MW349.53 g/mol
LogP3.07
Rot. Bonds4

About 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 95635128) has the molecular formula C16H23N5S2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID95635128
Molecular FormulaC16H23N5S2
Molecular Weight349.53 g/mol
Exact Mass349.14
IUPAC Name4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESC[C@H]1CN(C)CCN1Cn1nc(-c2cccs2)n(C2CC2)c1=S
InChIInChI=1S/C16H23N5S2/c1-12-10-18(2)7-8-19(12)11-20-16(22)21(13-5-6-13)15(17-20)14-4-3-9-23-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyTWYPQQBALIZUEJ-LBPRGKRZSA-N
XLogP3.07
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635127
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CID 18093109
2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 31980262
1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813247
4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 42937067
4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390684
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
CID 71793580
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117178
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohexanesulfonamide
CID 90542723
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-ethylacetamide
CID 90542236

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 95635128) is 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is C[C@H]1CN(C)CCN1Cn1nc(-c2cccs2)n(C2CC2)c1=S.
What is the InChIKey of 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is TWYPQQBALIZUEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5S2/c1-12-10-18(2)7-8-19(12)11-20-16(22)21(13-5-6-13)15(17-20)14-4-3-9-23-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 349.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 95635128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).