3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride

C17H20ClFN6 — CID 118730376

IUPAC3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride
SMILESCl.Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1
InChIInChI=1S/C17H19FN6.ClH/c18-15-5-1-3-14(13-15)4-2-8-19-9-6-16-7-10-20-17(22-16)24-12-11-21-23-24;/h1,3,5,7,10-13,19H,2,4,6,8-9H2;1H
InChIKeyDQZUTGMABICOOW-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.38
Rot. Bonds8

About 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride

3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride (PubChem CID 118730376) has the molecular formula C17H20ClFN6 and a molecular weight of 362.84 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride
PubChem CID118730376
Molecular FormulaC17H20ClFN6
Molecular Weight362.84 g/mol
Exact Mass362.14
IUPAC Name3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride
SMILESCl.Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1
InChIInChI=1S/C17H19FN6.ClH/c18-15-5-1-3-14(13-15)4-2-8-19-9-6-16-7-10-20-17(22-16)24-12-11-21-23-24;/h1,3,5,7,10-13,19H,2,4,6,8-9H2;1H
InChIKeyDQZUTGMABICOOW-UHFFFAOYSA-N
XLogP2.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride (CID 118730376) is 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride is Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride?
The InChIKey is DQZUTGMABICOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6.ClH/c18-15-5-1-3-14(13-15)4-2-8-19-9-6-16-7-10-20-17(22-16)24-12-11-21-23-24;/h1,3,5,7,10-13,19H,2,4,6,8-9H2;1H.
What are the key properties of 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride?
3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride has a molecular weight of 362.84 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[2-[2-(triazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 118730376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).