[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate

C20H19N5OS — CID 9152092

IUPAC[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1c(C(=O)Nc2ccc(SC#N)cc2)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H19N5OS/c1-13(2)15-4-8-17(9-5-15)25-14(3)19(23-24-25)20(26)22-16-6-10-18(11-7-16)27-12-21/h4-11,13H,1-3H3,(H,22,26)
InChIKeyYVZLYBOOUTVSFY-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.52
Rot. Bonds5

About [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate

[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate (PubChem CID 9152092) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate
PubChem CID9152092
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1c(C(=O)Nc2ccc(SC#N)cc2)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H19N5OS/c1-13(2)15-4-8-17(9-5-15)25-14(3)19(23-24-25)20(26)22-16-6-10-18(11-7-16)27-12-21/h4-11,13H,1-3H3,(H,22,26)
InChIKeyYVZLYBOOUTVSFY-UHFFFAOYSA-N
XLogP4.52
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate (CID 9152092) is [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate is Cc1c(C(=O)Nc2ccc(SC#N)cc2)nnn1-c1ccc(C(C)C)cc1.
What is the InChIKey of [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is YVZLYBOOUTVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13(2)15-4-8-17(9-5-15)25-14(3)19(23-24-25)20(26)22-16-6-10-18(11-7-16)27-12-21/h4-11,13H,1-3H3,(H,22,26).
What are the key properties of [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate?
[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 377.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 9152092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).