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

C6H12N4S — CID 170922277

IUPAC3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione
SMILESCCCNN1C(=S)N=NC1C
InChIInChI=1S/C6H12N4S/c1-3-4-7-10-5(2)8-9-6(10)11/h5,7H,3-4H2,1-2H3
InChIKeyIUMDBYGPAVCCKQ-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.30
Rot. Bonds3

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

3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione (PubChem CID 170922277) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione
PubChem CID170922277
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione
SMILESCCCNN1C(=S)N=NC1C
InChIInChI=1S/C6H12N4S/c1-3-4-7-10-5(2)8-9-6(10)11/h5,7H,3-4H2,1-2H3
InChIKeyIUMDBYGPAVCCKQ-UHFFFAOYSA-N
XLogP1.30
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-(3-aminopropyl)-2H-tetrazole-5-thione
CID 15333026
1-(4-aminobutyl)-2H-tetrazole-5-thione;hydrochloride
CID 20249415
1-(4-aminobutyl)-2H-tetrazole-5-thione
CID 20249416
1-Aminoethyl-5-mercaptotetrazole hydrochloride
CID 20380201
1-(1-aminoethyl)-2H-tetrazole-5-thione
CID 20380202
1-(1-aminoethyl)-2H-tetrazole-5-thione;hydrobromide
CID 20380208
1-ethyl-2H-tetrazole-5-thione;N-methylmethanamine
CID 22161533
1-(aminomethyl)ethyl-1H-tetrazole-5-thiol hydrochloride
CID 23324133
1-(1-Aminopropan-2-yl)-1,2-dihydro-5H-tetrazole-5-thione
CID 23324134
1-(3-aminopropyl)-1H-tetrazole-5-thiol hydrochloride
CID 23324222
1-[1-(methylamino)ethyl]-2H-tetrazole-5-thione
CID 23459069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione (CID 170922277) is 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione is CCCNN1C(=S)N=NC1C.
What is the InChIKey of 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione?
The InChIKey is IUMDBYGPAVCCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-4-7-10-5(2)8-9-6(10)11/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione?
3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propylamino)-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170922277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).