[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C15H16N6O — CID 69384777

IUPAC[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(-c2ccccc2)n(C(=O)n2cncn2)n1
InChIInChI=1S/C15H16N6O/c1-11(2)8-13-18-14(12-6-4-3-5-7-12)21(19-13)15(22)20-10-16-9-17-20/h3-7,9-11H,8H2,1-2H3
InChIKeyRCYFGLDPICDGBG-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.25
Rot. Bonds3

About [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69384777) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69384777
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(-c2ccccc2)n(C(=O)n2cncn2)n1
InChIInChI=1S/C15H16N6O/c1-11(2)8-13-18-14(12-6-4-3-5-7-12)21(19-13)15(22)20-10-16-9-17-20/h3-7,9-11H,8H2,1-2H3
InChIKeyRCYFGLDPICDGBG-UHFFFAOYSA-N
XLogP2.25
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-benzyl-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381260
[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[5-(2,2-dimethylpropyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385994
5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69381095
(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69386688
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381587
(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382739
[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381202
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382464

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69384777) is [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)Cc1nc(-c2ccccc2)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is RCYFGLDPICDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-11(2)8-13-18-14(12-6-4-3-5-7-12)21(19-13)15(22)20-10-16-9-17-20/h3-7,9-11H,8H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 296.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69384777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).