5-(fluoromethyl)-1,4-di(propan-2-yl)triazole

C9H16FN3 — CID 167345241

IUPAC5-(fluoromethyl)-1,4-di(propan-2-yl)triazole
SMILESCC(C)c1nnn(C(C)C)c1CF
InChIInChI=1S/C9H16FN3/c1-6(2)9-8(5-10)13(7(3)4)12-11-9/h6-7H,5H2,1-4H3
InChIKeyJMLXRHWWSSTAPZ-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.45
Rot. Bonds3

About 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole

5-(fluoromethyl)-1,4-di(propan-2-yl)triazole (PubChem CID 167345241) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole.

Molecular Properties

Compound Name5-(fluoromethyl)-1,4-di(propan-2-yl)triazole
PubChem CID167345241
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name5-(fluoromethyl)-1,4-di(propan-2-yl)triazole
SMILESCC(C)c1nnn(C(C)C)c1CF
InChIInChI=1S/C9H16FN3/c1-6(2)9-8(5-10)13(7(3)4)12-11-9/h6-7H,5H2,1-4H3
InChIKeyJMLXRHWWSSTAPZ-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-5-propyl-4-(trifluoromethyl)triazole
CID 69384944
(1-propan-2-yl-5-propyltriazol-4-yl)methanamine
CID 82207030
fluoromethane;1-propan-2-yl-4,5-bis[(Z)-prop-1-enyl]triazole
CID 164860190
5-butyl-1-propan-2-yl-4-propyltriazole
CID 69388505
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786
5-(2-methylpropyl)-1-propan-2-yl-4-propyltriazole
CID 69385134
1-butyl-4-propan-2-yl-5-propyltriazole
CID 69385473
[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 19914668
N-methyl-1-(5-methyl-1-propan-2-yltriazol-4-yl)methanamine
CID 84765459
1-ethyl-4,5-di(propan-2-yl)triazole
CID 69387515
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole?
The IUPAC name of 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole (CID 167345241) is 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole.
What is the SMILES notation for 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole?
The canonical SMILES for 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole is CC(C)c1nnn(C(C)C)c1CF.
What is the InChIKey of 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole?
The InChIKey is JMLXRHWWSSTAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-6(2)9-8(5-10)13(7(3)4)12-11-9/h6-7H,5H2,1-4H3.
What are the key properties of 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole?
5-(fluoromethyl)-1,4-di(propan-2-yl)triazole has a molecular weight of 185.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-1,4-di(propan-2-yl)triazole is sourced from PubChem (CID 167345241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).