[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate

C19H17N5OS — CID 9151886

IUPAC[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1ccc(-n2nnc(C(=O)Nc3ccc(SC#N)cc3)c2C)cc1C
InChIInChI=1S/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)
InChIKeyZSIRWXZJCGMCNP-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.02
Rot. Bonds4

About [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate

[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate (PubChem CID 9151886) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate
PubChem CID9151886
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1ccc(-n2nnc(C(=O)Nc3ccc(SC#N)cc3)c2C)cc1C
InChIInChI=1S/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)
InChIKeyZSIRWXZJCGMCNP-UHFFFAOYSA-N
XLogP4.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.02
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-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate (CID 9151886) is [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate is Cc1ccc(-n2nnc(C(=O)Nc3ccc(SC#N)cc3)c2C)cc1C.
What is the InChIKey of [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is ZSIRWXZJCGMCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25).
What are the key properties of [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate?
[4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 363.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 9151886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).