4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride

C7H13ClN4S — CID 54594434

IUPAC4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCl.NCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C7H12N4S.ClH/c8-3-4-11-6(5-1-2-5)9-10-7(11)12;/h5H,1-4,8H2,(H,10,12);1H
InChIKeyYXVNOXUFJIZFQN-UHFFFAOYSA-N
MW220.73 g/mol
LogP1.20
Rot. Bonds3

About 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride

4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride (PubChem CID 54594434) has the molecular formula C7H13ClN4S and a molecular weight of 220.73 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
PubChem CID54594434
Molecular FormulaC7H13ClN4S
Molecular Weight220.73 g/mol
Exact Mass220.05
IUPAC Name4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCl.NCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C7H12N4S.ClH/c8-3-4-11-6(5-1-2-5)9-10-7(11)12;/h5H,1-4,8H2,(H,10,12);1H
InChIKeyYXVNOXUFJIZFQN-UHFFFAOYSA-N
XLogP1.20
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.73
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The IUPAC name of 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride (CID 54594434) is 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride.
What is the SMILES notation for 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The canonical SMILES for 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride is Cl.NCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The InChIKey is YXVNOXUFJIZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S.ClH/c8-3-4-11-6(5-1-2-5)9-10-7(11)12;/h5H,1-4,8H2,(H,10,12);1H.
What are the key properties of 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride?
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride has a molecular weight of 220.73 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride is sourced from PubChem (CID 54594434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).