4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione

C12H24N4S — CID 29073215

IUPAC4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCCN(CC)CC
InChIInChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17)
InChIKeyGWWZRTYOOAYPEI-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.63
Rot. Bonds8

About 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione

4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 29073215) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID29073215
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCCN(CC)CC
InChIInChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17)
InChIKeyGWWZRTYOOAYPEI-UHFFFAOYSA-N
XLogP2.63
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
CID 58836257
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112670990
4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29071567
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 29073215) is 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCCN(CC)CC.
What is the InChIKey of 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GWWZRTYOOAYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17).
What are the key properties of 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).