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

C6H5FN6O — CID 69381134

IUPAC(5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C6H5FN6O/c1-4-10-5(7)13(11-4)6(14)12-3-8-2-9-12/h2-3H,1H3
InChIKeyKVWLJOOFKOULTH-UHFFFAOYSA-N
MW196.15 g/mol
LogP-0.17
Rot. Bonds

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

(5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381134) has the molecular formula C6H5FN6O and a molecular weight of 196.15 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381134
Molecular FormulaC6H5FN6O
Molecular Weight196.15 g/mol
Exact Mass196.05
IUPAC Name(5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C6H5FN6O/c1-4-10-5(7)13(11-4)6(14)12-3-8-2-9-12/h2-3H,1H3
InChIKeyKVWLJOOFKOULTH-UHFFFAOYSA-N
XLogP-0.17
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,2,4-Triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile
CID 69381240
[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381395
5-Fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69381435
[5-(2,2-Dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381567
[3-Fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381701
(3-Fluoro-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381734
(5-Fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381856
[3-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381875
(3-Fluoro-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382248
(3-Butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382274
(3-Fluoro-5-hexyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382461
[5-Fluoro-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382595

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381134) is (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is Cc1nc(F)n(C(=O)n2cncn2)n1.
What is the InChIKey of (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is KVWLJOOFKOULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN6O/c1-4-10-5(7)13(11-4)6(14)12-3-8-2-9-12/h2-3H,1H3.
What are the key properties of (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 196.15 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).