4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione

C13H16N4O2S — CID 4725841

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2S/c1-2-3-12-15-16-13(20)17(12)14-7-9-4-5-10-11(6-9)19-8-18-10/h4-6,14H,2-3,7-8H2,1H3,(H,16,20)
InChIKeyZXQULBRWWZNSKF-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.37
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione

4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725841) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725841
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2S/c1-2-3-12-15-16-13(20)17(12)14-7-9-4-5-10-11(6-9)19-8-18-10/h4-6,14H,2-3,7-8H2,1H3,(H,16,20)
InChIKeyZXQULBRWWZNSKF-UHFFFAOYSA-N
XLogP2.37
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18117954
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725976
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione
CID 170921446
4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4726902
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4726916
5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
CID 17012726
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725841) is 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXQULBRWWZNSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-12-15-16-13(20)17(12)14-7-9-4-5-10-11(6-9)19-8-18-10/h4-6,14H,2-3,7-8H2,1H3,(H,16,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).