5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C12H15N3OS — CID 2214914

IUPAC5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-13-12(17)15-14-11/h4-7H,2-3,8H2,1H3,(H2,13,14,15,17)
InChIKeyNFMIPYFWIZWEPH-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.31
Rot. Bonds5

About 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2214914) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2214914
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-13-12(17)15-14-11/h4-7H,2-3,8H2,1H3,(H2,13,14,15,17)
InChIKeyNFMIPYFWIZWEPH-UHFFFAOYSA-N
XLogP3.31
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
CID 173445165
6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
CID 175078221
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
1,4-dipentoxybenzene
CID 18314717
2-(4-butoxyphenyl)-5-chloro-1H-imidazole-4-carbaldehyde
CID 15099320
4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione
CID 176740819
2-(4-butoxyphenyl)-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 13450790
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 2214914) is 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is NFMIPYFWIZWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-13-12(17)15-14-11/h4-7H,2-3,8H2,1H3,(H2,13,14,15,17).
What are the key properties of 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 249.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2214914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).