(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

C15H16N6O — CID 91052531

IUPAC(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1nnn(C(=O)n2ccnn2)c1Cc1ccccc1
InChIInChI=1S/C15H16N6O/c1-11(2)14-13(10-12-6-4-3-5-7-12)21(19-17-14)15(22)20-9-8-16-18-20/h3-9,11H,10H2,1-2H3
InChIKeyPKSNFXQDGRZKOP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.10
Rot. Bonds3

About (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91052531) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91052531
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1nnn(C(=O)n2ccnn2)c1Cc1ccccc1
InChIInChI=1S/C15H16N6O/c1-11(2)14-13(10-12-6-4-3-5-7-12)21(19-17-14)15(22)20-9-8-16-18-20/h3-9,11H,10H2,1-2H3
InChIKeyPKSNFXQDGRZKOP-UHFFFAOYSA-N
XLogP2.10
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (CID 91052531) is (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is CC(C)c1nnn(C(=O)n2ccnn2)c1Cc1ccccc1.
What is the InChIKey of (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is PKSNFXQDGRZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-11(2)14-13(10-12-6-4-3-5-7-12)21(19-17-14)15(22)20-9-8-16-18-20/h3-9,11H,10H2,1-2H3.
What are the key properties of (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 296.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91052531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).