1-tert-butyl-4-fluoro-5-methoxytriazole

C7H12FN3O — CID 146378180

IUPAC1-tert-butyl-4-fluoro-5-methoxytriazole
SMILESCOc1c(F)nnn1C(C)(C)C
InChIInChI=1S/C7H12FN3O/c1-7(2,3)11-6(12-4)5(8)9-10-11/h1-4H3
InChIKeyNTMVIPFAUIZBGS-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.18
Rot. Bonds1

About 1-tert-butyl-4-fluoro-5-methoxytriazole

1-tert-butyl-4-fluoro-5-methoxytriazole (PubChem CID 146378180) has the molecular formula C7H12FN3O and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-5-methoxytriazole.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-5-methoxytriazole
PubChem CID146378180
Molecular FormulaC7H12FN3O
Molecular Weight173.19 g/mol
Exact Mass173.10
IUPAC Name1-tert-butyl-4-fluoro-5-methoxytriazole
SMILESCOc1c(F)nnn1C(C)(C)C
InChIInChI=1S/C7H12FN3O/c1-7(2,3)11-6(12-4)5(8)9-10-11/h1-4H3
InChIKeyNTMVIPFAUIZBGS-UHFFFAOYSA-N
XLogP1.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-4-fluoro-5-methoxypyrazole
CID 146376902
N-(1-tert-butyl-3-fluoro-5-methoxypyrazol-4-yl)acetamide
CID 146379239
1-tert-butyl-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055
1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047
4-bromo-1-tert-butyl-3,5-dimethoxypyrazole
CID 147500583
1-tert-butyl-5-methoxybenzotriazole
CID 134294764
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
(1-tert-butyl-5-methoxypyrazol-4-yl)methanamine
CID 115069152
1-tert-butyl-5-fluorobenzotriazole
CID 90305925

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-5-methoxytriazole?
The IUPAC name of 1-tert-butyl-4-fluoro-5-methoxytriazole (CID 146378180) is 1-tert-butyl-4-fluoro-5-methoxytriazole.
What is the SMILES notation for 1-tert-butyl-4-fluoro-5-methoxytriazole?
The canonical SMILES for 1-tert-butyl-4-fluoro-5-methoxytriazole is COc1c(F)nnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-fluoro-5-methoxytriazole?
The InChIKey is NTMVIPFAUIZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O/c1-7(2,3)11-6(12-4)5(8)9-10-11/h1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-5-methoxytriazole?
1-tert-butyl-4-fluoro-5-methoxytriazole has a molecular weight of 173.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-5-methoxytriazole is sourced from PubChem (CID 146378180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).