[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate

C17H14N4OS — CID 172820284

IUPAC[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
SMILESCOc1ccc(-c2c(SC#N)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-15-9-7-14(8-10-15)16-17(23-12-18)19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUDDBHJBASPFPJM-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.58
Rot. Bonds5

About [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate

[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate (PubChem CID 172820284) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
PubChem CID172820284
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
SMILESCOc1ccc(-c2c(SC#N)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-15-9-7-14(8-10-15)16-17(23-12-18)19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUDDBHJBASPFPJM-UHFFFAOYSA-N
XLogP3.58
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
CID 172809587
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204053
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893
[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile
CID 102050800
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate?
The IUPAC name of [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate (CID 172820284) is [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate.
What is the SMILES notation for [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate?
The canonical SMILES for [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate is COc1ccc(-c2c(SC#N)nnn2Cc2ccccc2)cc1.
What is the InChIKey of [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate?
The InChIKey is UDDBHJBASPFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-22-15-9-7-14(8-10-15)16-17(23-12-18)19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate?
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate has a molecular weight of 322.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate is sourced from PubChem (CID 172820284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).