(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C12H18N6O — CID 69382610

IUPAC(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C12H18N6O/c1-5-6-9-15-10(12(2,3)4)18(16-9)11(19)17-8-13-7-14-17/h7-8H,5-6H2,1-4H3
InChIKeyZYVWHPBFAUWSSY-UHFFFAOYSA-N
MW262.32 g/mol
LogP1.64
Rot. Bonds2

About (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382610) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69382610
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C12H18N6O/c1-5-6-9-15-10(12(2,3)4)18(16-9)11(19)17-8-13-7-14-17/h7-8H,5-6H2,1-4H3
InChIKeyZYVWHPBFAUWSSY-UHFFFAOYSA-N
XLogP1.64
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69382610) is (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CCCc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1.
What is the InChIKey of (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is ZYVWHPBFAUWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-5-6-9-15-10(12(2,3)4)18(16-9)11(19)17-8-13-7-14-17/h7-8H,5-6H2,1-4H3.
What are the key properties of (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 262.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).