[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

C10H18F2N4O — CID 103213778

IUPAC[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1CCOCC(F)F
InChIInChI=1S/C10H18F2N4O/c1-2-4-16-9(14-15-10(16)6-13)3-5-17-7-8(11)12/h8H,2-7,13H2,1H3
InChIKeyGUFNLWJOZCUZNT-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.97
Rot. Bonds8

About [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103213778) has the molecular formula C10H18F2N4O and a molecular weight of 248.28 g/mol. Its IUPAC name is [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID103213778
Molecular FormulaC10H18F2N4O
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1CCOCC(F)F
InChIInChI=1S/C10H18F2N4O/c1-2-4-16-9(14-15-10(16)6-13)3-5-17-7-8(11)12/h8H,2-7,13H2,1H3
InChIKeyGUFNLWJOZCUZNT-UHFFFAOYSA-N
XLogP0.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
CID 103213666
[5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593792
[5-(2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593728
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774
[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593682
[5-(2-cyclopentylethyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593700
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594107
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
CID 115399778
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 103213778) is [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1CCOCC(F)F.
What is the InChIKey of [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is GUFNLWJOZCUZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O/c1-2-4-16-9(14-15-10(16)6-13)3-5-17-7-8(11)12/h8H,2-7,13H2,1H3.
What are the key properties of [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 248.28 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103213778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).