1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one

C13H20N6O — CID 174840503

IUPAC1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one
SMILESCc1nc(C)n(CCC(=O)CCn2nc(C)nc2C)n1
InChIInChI=1S/C13H20N6O/c1-9-14-11(3)18(16-9)7-5-13(20)6-8-19-12(4)15-10(2)17-19/h5-8H2,1-4H3
InChIKeyWVIUYWFAJHYMHL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.15
Rot. Bonds6

About 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one

1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 174840503) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one
PubChem CID174840503
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one
SMILESCc1nc(C)n(CCC(=O)CCn2nc(C)nc2C)n1
InChIInChI=1S/C13H20N6O/c1-9-14-11(3)18(16-9)7-5-13(20)6-8-19-12(4)15-10(2)17-19/h5-8H2,1-4H3
InChIKeyWVIUYWFAJHYMHL-UHFFFAOYSA-N
XLogP1.15
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
CID 130736693
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one
CID 116691858
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
CID 91667864
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
CID 79395570
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid
CID 3162905
1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol
CID 64821649
(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
CID 62341542
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-propylbutan-1-amine
CID 62447718
N-(2-aminophenyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 61346705
2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]ethanamine
CID 103482322
[1-amino-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]cyclopentyl]methanol
CID 79581671
(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
CID 126433222

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one (CID 174840503) is 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one is Cc1nc(C)n(CCC(=O)CCn2nc(C)nc2C)n1.
What is the InChIKey of 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is WVIUYWFAJHYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9-14-11(3)18(16-9)7-5-13(20)6-8-19-12(4)15-10(2)17-19/h5-8H2,1-4H3.
What are the key properties of 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one?
1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 276.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,5-dimethyl-1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 174840503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).