(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone

C10H14N6O — CID 90952379

IUPAC(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCCc1c(C)nnn1C(=O)n1ccnn1
InChIInChI=1S/C10H14N6O/c1-3-4-5-9-8(2)12-14-16(9)10(17)15-7-6-11-13-15/h6-7H,3-5H2,1-2H3
InChIKeyGKDKNROWXJIMMH-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.04
Rot. Bonds3

About (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone

(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 90952379) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID90952379
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCCc1c(C)nnn1C(=O)n1ccnn1
InChIInChI=1S/C10H14N6O/c1-3-4-5-9-8(2)12-14-16(9)10(17)15-7-6-11-13-15/h6-7H,3-5H2,1-2H3
InChIKeyGKDKNROWXJIMMH-UHFFFAOYSA-N
XLogP1.04
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone (CID 90952379) is (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone is CCCCc1c(C)nnn1C(=O)n1ccnn1.
What is the InChIKey of (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is GKDKNROWXJIMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O/c1-3-4-5-9-8(2)12-14-16(9)10(17)15-7-6-11-13-15/h6-7H,3-5H2,1-2H3.
What are the key properties of (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone?
(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 234.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 90952379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).