[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone

C9H11ClN6O — CID 91594442

IUPAC[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1Cl
InChIInChI=1S/C9H11ClN6O/c1-6(2)5-7-8(10)16(14-12-7)9(17)15-4-3-11-13-15/h3-4,6H,5H2,1-2H3
InChIKeyLCIMJAWPYGDWCN-UHFFFAOYSA-N
MW254.68 g/mol
LogP1.24
Rot. Bonds2

About [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone

[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91594442) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91594442
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1Cl
InChIInChI=1S/C9H11ClN6O/c1-6(2)5-7-8(10)16(14-12-7)9(17)15-4-3-11-13-15/h3-4,6H,5H2,1-2H3
InChIKeyLCIMJAWPYGDWCN-UHFFFAOYSA-N
XLogP1.24
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91594442) is [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone is CC(C)Cc1nnn(C(=O)n2ccnn2)c1Cl.
What is the InChIKey of [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is LCIMJAWPYGDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O/c1-6(2)5-7-8(10)16(14-12-7)9(17)15-4-3-11-13-15/h3-4,6H,5H2,1-2H3.
What are the key properties of [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 254.68 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91594442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).