3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole

C10H18FN3 — CID 170383493

IUPAC3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole
SMILESCCC(CC)c1nc(C(C)F)nn1C
InChIInChI=1S/C10H18FN3/c1-5-8(6-2)10-12-9(7(3)11)13-14(10)4/h7-8H,5-6H2,1-4H3
InChIKeyXZYJXVLJMJFCBH-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.75
Rot. Bonds4

About 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole

3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole (PubChem CID 170383493) has the molecular formula C10H18FN3 and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole
PubChem CID170383493
Molecular FormulaC10H18FN3
Molecular Weight199.27 g/mol
Exact Mass199.15
IUPAC Name3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole
SMILESCCC(CC)c1nc(C(C)F)nn1C
InChIInChI=1S/C10H18FN3/c1-5-8(6-2)10-12-9(7(3)11)13-14(10)4/h7-8H,5-6H2,1-4H3
InChIKeyXZYJXVLJMJFCBH-UHFFFAOYSA-N
XLogP2.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
5-Tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 59539753
1-(Cyclohexylmethyl)-3-(difluoromethyl)-5-methyl-1,2,4-triazole
CID 68264932
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
5-Ethyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 89019157
1-Methyl-5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 118613982
2-[2-(2-Fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine
CID 123422151
3-Ethyl-5-fluoro-1-methyl-1,2,4-triazole
CID 124002448
5-Butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 126712928

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole?
The IUPAC name of 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole (CID 170383493) is 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole.
What is the SMILES notation for 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole?
The canonical SMILES for 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole is CCC(CC)c1nc(C(C)F)nn1C.
What is the InChIKey of 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole?
The InChIKey is XZYJXVLJMJFCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3/c1-5-8(6-2)10-12-9(7(3)11)13-14(10)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole?
3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole has a molecular weight of 199.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole is sourced from PubChem (CID 170383493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).