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

C14H19N3O2S — CID 110931380

IUPAC4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
SMILESCOc1ccccc1-c1nnc(SCCCCO)n1C
InChIInChI=1S/C14H19N3O2S/c1-17-13(11-7-3-4-8-12(11)19-2)15-16-14(17)20-10-6-5-9-18/h3-4,7-8,18H,5-6,9-10H2,1-2H3
InChIKeyDIHOPBVHRVNYLJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.36
Rot. Bonds7

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

4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol (PubChem CID 110931380) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
PubChem CID110931380
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
SMILESCOc1ccccc1-c1nnc(SCCCCO)n1C
InChIInChI=1S/C14H19N3O2S/c1-17-13(11-7-3-4-8-12(11)19-2)15-16-14(17)20-10-6-5-9-18/h3-4,7-8,18H,5-6,9-10H2,1-2H3
InChIKeyDIHOPBVHRVNYLJ-UHFFFAOYSA-N
XLogP2.36
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 18078943
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
N-butyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40629726
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613638
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476242

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The IUPAC name of 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol (CID 110931380) is 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol is COc1ccccc1-c1nnc(SCCCCO)n1C.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
The InChIKey is DIHOPBVHRVNYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-17-13(11-7-3-4-8-12(11)19-2)15-16-14(17)20-10-6-5-9-18/h3-4,7-8,18H,5-6,9-10H2,1-2H3.
What are the key properties of 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol?
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol has a molecular weight of 293.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol is sourced from PubChem (CID 110931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).