4-(pentylamino)-3H-1,2,4-triazole-5-thione

C7H14N4S — CID 88751327

IUPAC4-(pentylamino)-3H-1,2,4-triazole-5-thione
SMILESCCCCCNN1CN=NC1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-9-11-6-8-10-7(11)12/h9H,2-6H2,1H3
InChIKeyMNODXUZRRWYATR-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.69
Rot. Bonds5

About 4-(pentylamino)-3H-1,2,4-triazole-5-thione

4-(pentylamino)-3H-1,2,4-triazole-5-thione (PubChem CID 88751327) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(pentylamino)-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(pentylamino)-3H-1,2,4-triazole-5-thione
PubChem CID88751327
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4-(pentylamino)-3H-1,2,4-triazole-5-thione
SMILESCCCCCNN1CN=NC1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-9-11-6-8-10-7(11)12/h9H,2-6H2,1H3
InChIKeyMNODXUZRRWYATR-UHFFFAOYSA-N
XLogP1.69
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(pentylamino)azetidin-2-one
CID 67724941
N-octylaziridin-1-amine
CID 175164558
N-octadecylaziridin-1-amine
CID 56627527
N-icosylpyrrolidin-1-amine
CID 23212585
N-hexadecyl-2-methylaziridin-1-amine
CID 19089554
4-methyl-N-octylpiperazin-1-amine
CID 83010569
N-hexyl-2,5-dimethylpyrrol-1-amine
CID 79101002
6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione
CID 57237204
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
1-(hexylamino)pyrrole-2,5-dione
CID 68628927
N-pentadecylpiperazin-1-amine
CID 11690308
N-octylpyrrol-1-amine
CID 69416123

Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)-3H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(pentylamino)-3H-1,2,4-triazole-5-thione (CID 88751327) is 4-(pentylamino)-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(pentylamino)-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(pentylamino)-3H-1,2,4-triazole-5-thione is CCCCCNN1CN=NC1=S.
What is the InChIKey of 4-(pentylamino)-3H-1,2,4-triazole-5-thione?
The InChIKey is MNODXUZRRWYATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-2-3-4-5-9-11-6-8-10-7(11)12/h9H,2-6H2,1H3.
What are the key properties of 4-(pentylamino)-3H-1,2,4-triazole-5-thione?
4-(pentylamino)-3H-1,2,4-triazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 88751327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).