N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C7H13FN4 — CID 166178218

IUPACN-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCCF)c1ncn(C)n1
InChIInChI=1S/C7H13FN4/c1-6(9-4-3-8)7-10-5-12(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyHLVLAAZXNQMZMN-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.44
Rot. Bonds4

About N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 166178218) has the molecular formula C7H13FN4 and a molecular weight of 172.21 g/mol. Its IUPAC name is N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID166178218
Molecular FormulaC7H13FN4
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC NameN-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCCF)c1ncn(C)n1
InChIInChI=1S/C7H13FN4/c1-6(9-4-3-8)7-10-5-12(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyHLVLAAZXNQMZMN-UHFFFAOYSA-N
XLogP0.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 166178218) is N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCCF)c1ncn(C)n1.
What is the InChIKey of N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is HLVLAAZXNQMZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN4/c1-6(9-4-3-8)7-10-5-12(2)11-7/h5-6,9H,3-4H2,1-2H3.
What are the key properties of N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 172.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 166178218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).