4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole

C18H16N4O — CID 155646415

IUPAC4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole
SMILES[C-]#[N+]c1nnc(-c2ccc(OC)cc2)n1-c1c(C)cccc1C
InChIInChI=1S/C18H16N4O/c1-12-6-5-7-13(2)16(12)22-17(20-21-18(22)19-3)14-8-10-15(23-4)11-9-14/h5-11H,1-2,4H3
InChIKeySRRRKCUJXRBCHT-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.11
Rot. Bonds3

About 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole

4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 155646415) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID155646415
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole
SMILES[C-]#[N+]c1nnc(-c2ccc(OC)cc2)n1-c1c(C)cccc1C
InChIInChI=1S/C18H16N4O/c1-12-6-5-7-13(2)16(12)22-17(20-21-18(22)19-3)14-8-10-15(23-4)11-9-14/h5-11H,1-2,4H3
InChIKeySRRRKCUJXRBCHT-UHFFFAOYSA-N
XLogP4.11
TPSA44.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
1-hydroxy-2-(4-methoxyphenyl)-4-methylbenzimidazole
CID 15514766
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 51362120
5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-amine
CID 35754869
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole
CID 102407613
(7R)-3-(4-methoxyphenyl)-7-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 1192948
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
5-(4-methoxyphenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 83888228
1-(2,6-dimethylphenyl)-4-(4-methoxyphenyl)-2,6-dimethylpyridin-1-ium
CID 168892691

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole (CID 155646415) is 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole is [C-]#[N+]c1nnc(-c2ccc(OC)cc2)n1-c1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is SRRRKCUJXRBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-6-5-7-13(2)16(12)22-17(20-21-18(22)19-3)14-8-10-15(23-4)11-9-14/h5-11H,1-2,4H3.
What are the key properties of 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole?
4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 304.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-3-isocyano-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 155646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).