5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

C13H19N3O2S — CID 60613638

IUPAC5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCc1occc1-c1nnc(SCCCCCO)n1C
InChIInChI=1S/C13H19N3O2S/c1-10-11(6-8-18-10)12-14-15-13(16(12)2)19-9-5-3-4-7-17/h6,8,17H,3-5,7,9H2,1-2H3
InChIKeySAYQDYGZPKFBCG-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.64
Rot. Bonds7

About 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (PubChem CID 60613638) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
PubChem CID60613638
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCc1occc1-c1nnc(SCCCCCO)n1C
InChIInChI=1S/C13H19N3O2S/c1-10-11(6-8-18-10)12-14-15-13(16(12)2)19-9-5-3-4-7-17/h6,8,17H,3-5,7,9H2,1-2H3
InChIKeySAYQDYGZPKFBCG-UHFFFAOYSA-N
XLogP2.64
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol with MolForge

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Related Compounds

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
2-ethyl-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130609
1-(4-bromophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817532
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17428918
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213880

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The IUPAC name of 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (CID 60613638) is 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is Cc1occc1-c1nnc(SCCCCCO)n1C.
What is the InChIKey of 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The InChIKey is SAYQDYGZPKFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10-11(6-8-18-10)12-14-15-13(16(12)2)19-9-5-3-4-7-17/h6,8,17H,3-5,7,9H2,1-2H3.
What are the key properties of 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol has a molecular weight of 281.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 60613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).