(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C9H12N6O — CID 69382739

IUPAC(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H12N6O/c1-6(2)8-12-7(3)13-15(8)9(16)14-5-10-4-11-14/h4-6H,1-3H3
InChIKeyPIMTVDVVEQFVLR-UHFFFAOYSA-N
MW220.24 g/mol
LogP0.82
Rot. Bonds1

About (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382739) has the molecular formula C9H12N6O and a molecular weight of 220.24 g/mol. Its IUPAC name is (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69382739
Molecular FormulaC9H12N6O
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Name(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H12N6O/c1-6(2)8-12-7(3)13-15(8)9(16)14-5-10-4-11-14/h4-6H,1-3H3
InChIKeyPIMTVDVVEQFVLR-UHFFFAOYSA-N
XLogP0.82
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69382739) is (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is Cc1nc(C(C)C)n(C(=O)n2cncn2)n1.
What is the InChIKey of (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is PIMTVDVVEQFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O/c1-6(2)8-12-7(3)13-15(8)9(16)14-5-10-4-11-14/h4-6H,1-3H3.
What are the key properties of (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 220.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).