[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate

C17H14N4OS — CID 172809587

IUPAC[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
SMILESCOc1ccc(Cn2nnc(SC#N)c2-c2ccccc2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-15-9-7-13(8-10-15)11-21-16(14-5-3-2-4-6-14)17(19-20-21)23-12-18/h2-10H,11H2,1H3
InChIKeyRZHQWGRVFHDKPQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.58
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate

[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate (PubChem CID 172809587) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
PubChem CID172809587
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
SMILESCOc1ccc(Cn2nnc(SC#N)c2-c2ccccc2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-15-9-7-13(8-10-15)11-21-16(14-5-3-2-4-6-14)17(19-20-21)23-12-18/h2-10H,11H2,1H3
InChIKeyRZHQWGRVFHDKPQ-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-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204053
[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
5-hydroxy-2-[(4-methoxyphenyl)methyl]-6-phenylpyridazin-3-one
CID 123582637
[1-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methanol
CID 82203213
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate (CID 172809587) is [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate is COc1ccc(Cn2nnc(SC#N)c2-c2ccccc2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate?
The InChIKey is RZHQWGRVFHDKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-22-15-9-7-13(8-10-15)11-21-16(14-5-3-2-4-6-14)17(19-20-21)23-12-18/h2-10H,11H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate?
[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-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-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate is sourced from PubChem (CID 172809587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).