2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine

C13H17ClFN5O — CID 170347972

IUPAC2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine
SMILESCNCCc1nn(CCOC)nc1-c1ccnc(Cl)c1F
InChIInChI=1S/C13H17ClFN5O/c1-16-5-4-10-12(19-20(18-10)7-8-21-2)9-3-6-17-13(14)11(9)15/h3,6,16H,4-5,7-8H2,1-2H3
InChIKeyOFKYSLOWZONWQO-UHFFFAOYSA-N
MW313.76 g/mol
LogP1.54
Rot. Bonds7

About 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine

2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine (PubChem CID 170347972) has the molecular formula C13H17ClFN5O and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine
PubChem CID170347972
Molecular FormulaC13H17ClFN5O
Molecular Weight313.76 g/mol
Exact Mass313.11
IUPAC Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine
SMILESCNCCc1nn(CCOC)nc1-c1ccnc(Cl)c1F
InChIInChI=1S/C13H17ClFN5O/c1-16-5-4-10-12(19-20(18-10)7-8-21-2)9-3-6-17-13(14)11(9)15/h3,6,16H,4-5,7-8H2,1-2H3
InChIKeyOFKYSLOWZONWQO-UHFFFAOYSA-N
XLogP1.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Fluorophenyl)-2-(2-methoxyethyl)triazol-4-yl]pyridine
CID 44290408
2-Chloro-5-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)pyridin-3-amine
CID 118196468
3-chloro-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 100619549
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(2-methyl-3-pyridinyl)methanamine
CID 126819547
N-[2-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]oxetan-3-amine
CID 89857206
N-[[5-chloro-1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-7-yl]methyl]-2-methoxyethanamine
CID 121418055
2-chloro-5-[1-(2-fluoropropyl)triazol-4-yl]-N-propan-2-ylpyridin-4-amine
CID 124160637
1-[4-(2-chloro-5-fluoro-4-pyridinyl)-1-methylpyrazol-5-yl]-N-methylmethanamine
CID 145121358
1-[4-(4-chloro-5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]-N-methylmethanamine
CID 145121393
2-Chloro-5-(5-fluoro-1-methyltriazol-4-yl)pyridine
CID 154604148
5-Chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine
CID 163227677
2-Chloro-3-[(1-ethyltriazol-4-yl)methyl]-5-fluoropyridine
CID 164719004

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine (CID 170347972) is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine is CNCCc1nn(CCOC)nc1-c1ccnc(Cl)c1F.
What is the InChIKey of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine?
The InChIKey is OFKYSLOWZONWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN5O/c1-16-5-4-10-12(19-20(18-10)7-8-21-2)9-3-6-17-13(14)11(9)15/h3,6,16H,4-5,7-8H2,1-2H3.
What are the key properties of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine?
2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine has a molecular weight of 313.76 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 170347972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).