4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

C12H21N5S — CID 43645547

IUPAC4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCN1CCN(c2n[nH]c(=S)n2C2CC2)CC1
InChIInChI=1S/C12H21N5S/c1-2-5-15-6-8-16(9-7-15)11-13-14-12(18)17(11)10-3-4-10/h10H,2-9H2,1H3,(H,14,18)
InChIKeyNZXKAUSAJCKENA-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.81
Rot. Bonds4

About 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645547) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645547
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCN1CCN(c2n[nH]c(=S)n2C2CC2)CC1
InChIInChI=1S/C12H21N5S/c1-2-5-15-6-8-16(9-7-15)11-13-14-12(18)17(11)10-3-4-10/h10H,2-9H2,1H3,(H,14,18)
InChIKeyNZXKAUSAJCKENA-UHFFFAOYSA-N
XLogP1.81
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (CID 43645547) is 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is CCCN1CCN(c2n[nH]c(=S)n2C2CC2)CC1.
What is the InChIKey of 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NZXKAUSAJCKENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-2-5-15-6-8-16(9-7-15)11-13-14-12(18)17(11)10-3-4-10/h10H,2-9H2,1H3,(H,14,18).
What are the key properties of 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 267.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).