4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol

C13H19N3OS2 — CID 110931425

IUPAC4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
SMILESCc1nnc(SCCCCO)n1CCc1cccs1
InChIInChI=1S/C13H19N3OS2/c1-11-14-15-13(19-9-3-2-8-17)16(11)7-6-12-5-4-10-18-12/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyFZDDXYQLHVTEHJ-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.76
Rot. Bonds8

About 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol

4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol (PubChem CID 110931425) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
PubChem CID110931425
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
SMILESCc1nnc(SCCCCO)n1CCc1cccs1
InChIInChI=1S/C13H19N3OS2/c1-11-14-15-13(19-9-3-2-8-17)16(11)7-6-12-5-4-10-18-12/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyFZDDXYQLHVTEHJ-UHFFFAOYSA-N
XLogP2.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol with MolForge

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Related Compounds

3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964795
3-[(1S)-1-(3-methoxyphenyl)ethyl]sulfanyl-5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 95788551
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
2-[1-(2-thiophen-2-ylethyl)imidazol-2-yl]sulfanylethanol
CID 94691207
10-thiophen-2-yldecan-1-ol
CID 22992199
3-thiophen-2-ylpropan-1-ol
CID 13109866
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888
3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 63384527
3-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
CID 47130725
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559247

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The IUPAC name of 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol (CID 110931425) is 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol.
What is the SMILES notation for 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The canonical SMILES for 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol is Cc1nnc(SCCCCO)n1CCc1cccs1.
What is the InChIKey of 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The InChIKey is FZDDXYQLHVTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-11-14-15-13(19-9-3-2-8-17)16(11)7-6-12-5-4-10-18-12/h4-5,10,17H,2-3,6-9H2,1H3.
What are the key properties of 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol has a molecular weight of 297.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol is sourced from PubChem (CID 110931425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).