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

C12H23N3OS — CID 113481154

IUPAC4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOCCCn1c(CCC)n[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-3-5-9-16-10-6-8-15-11(7-4-2)13-14-12(15)17/h3-10H2,1-2H3,(H,14,17)
InChIKeyJDYZNPYHSGKZRV-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.10
Rot. Bonds9

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

4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 113481154) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID113481154
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOCCCn1c(CCC)n[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-3-5-9-16-10-6-8-15-11(7-4-2)13-14-12(15)17/h3-10H2,1-2H3,(H,14,17)
InChIKeyJDYZNPYHSGKZRV-UHFFFAOYSA-N
XLogP3.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
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
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165463704
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 113481154) is 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCCOCCCn1c(CCC)n[nH]c1=S.
What is the InChIKey of 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JDYZNPYHSGKZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-5-9-16-10-6-8-15-11(7-4-2)13-14-12(15)17/h3-10H2,1-2H3,(H,14,17).
What are the key properties of 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 257.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113481154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).