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

C12H18N6O — CID 91188571

IUPAC[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCc1c(CC(C)C)nnn1C(=O)n1ccnn1
InChIInChI=1S/C12H18N6O/c1-4-5-11-10(8-9(2)3)14-16-18(11)12(19)17-7-6-13-15-17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIKHGDYQOHMQHOC-UHFFFAOYSA-N
MW262.32 g/mol
LogP1.54
Rot. Bonds4

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

[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91188571) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91188571
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCc1c(CC(C)C)nnn1C(=O)n1ccnn1
InChIInChI=1S/C12H18N6O/c1-4-5-11-10(8-9(2)3)14-16-18(11)12(19)17-7-6-13-15-17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIKHGDYQOHMQHOC-UHFFFAOYSA-N
XLogP1.54
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone (CID 91188571) is [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone is CCCc1c(CC(C)C)nnn1C(=O)n1ccnn1.
What is the InChIKey of [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is IKHGDYQOHMQHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-4-5-11-10(8-9(2)3)14-16-18(11)12(19)17-7-6-13-15-17/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 262.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91188571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).