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

C9H12N6O — CID 69381587

IUPAC(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H12N6O/c1-3-4-8-12-7(2)15(13-8)9(16)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3
InChIKeyCSRTZXRWUVYQEY-UHFFFAOYSA-N
MW220.24 g/mol
LogP0.65
Rot. Bonds2

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

(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381587) has the molecular formula C9H12N6O and a molecular weight of 220.24 g/mol. Its IUPAC name is (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381587
Molecular FormulaC9H12N6O
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Name(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H12N6O/c1-3-4-8-12-7(2)15(13-8)9(16)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3
InChIKeyCSRTZXRWUVYQEY-UHFFFAOYSA-N
XLogP0.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381587) is (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CCCc1nc(C)n(C(=O)n2cncn2)n1.
What is the InChIKey of (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is CSRTZXRWUVYQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O/c1-3-4-8-12-7(2)15(13-8)9(16)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3.
What are the key properties of (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 220.24 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).