4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

C20H30N6S — CID 55861349

IUPAC4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC(C)CCN1CCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)CC1
InChIInChI=1S/C20H30N6S/c1-16(2)7-10-23-11-13-24(14-12-23)15-25-20(27)26(18-3-4-18)19(22-25)17-5-8-21-9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3
InChIKeyKSPPHUZGWPYQDX-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.43
Rot. Bonds7

About 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 55861349) has the molecular formula C20H30N6S and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID55861349
Molecular FormulaC20H30N6S
Molecular Weight386.57 g/mol
Exact Mass386.23
IUPAC Name4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC(C)CCN1CCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)CC1
InChIInChI=1S/C20H30N6S/c1-16(2)7-10-23-11-13-24(14-12-23)15-25-20(27)26(18-3-4-18)19(22-25)17-5-8-21-9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3
InChIKeyKSPPHUZGWPYQDX-UHFFFAOYSA-N
XLogP3.43
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 55861349) is 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CC(C)CCN1CCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)CC1.
What is the InChIKey of 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is KSPPHUZGWPYQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S/c1-16(2)7-10-23-11-13-24(14-12-23)15-25-20(27)26(18-3-4-18)19(22-25)17-5-8-21-9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 386.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55861349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).