1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile

C14H16N4O — CID 82200655

IUPAC1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(C)cc1-n1nnc(C#N)c1C(C)C
InChIInChI=1S/C14H16N4O/c1-9(2)14-11(8-15)16-17-18(14)12-7-10(3)5-6-13(12)19-4/h5-7,9H,1-4H3
InChIKeyXYTGATRJOUUCFZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.58
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile

1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 82200655) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
PubChem CID82200655
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(C)cc1-n1nnc(C#N)c1C(C)C
InChIInChI=1S/C14H16N4O/c1-9(2)14-11(8-15)16-17-18(14)12-7-10(3)5-6-13(12)19-4/h5-7,9H,1-4H3
InChIKeyXYTGATRJOUUCFZ-UHFFFAOYSA-N
XLogP2.58
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82196296
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 2608905
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82200668
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
[1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82200710
1-(2,5-dimethylphenyl)-5-propan-2-yltriazol-4-amine
CID 79500843
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
[1-(2,5-dimethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82198669
(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 9329282

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile (CID 82200655) is 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile is COc1ccc(C)cc1-n1nnc(C#N)c1C(C)C.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is XYTGATRJOUUCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9(2)14-11(8-15)16-17-18(14)12-7-10(3)5-6-13(12)19-4/h5-7,9H,1-4H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82200655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).