[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride

C14H14Cl2FN5 — CID 169043648

IUPAC[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn[nH]1
InChIInChI=1S/C14H12FN5.2ClH/c15-11-3-1-9(2-4-11)13-5-12(10(6-16)7-17-13)14-18-8-19-20-14;;/h1-5,7-8H,6,16H2,(H,18,19,20);2*1H
InChIKeyPMZRBWQXYJUNRP-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.98
Rot. Bonds3

About [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride

[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride (PubChem CID 169043648) has the molecular formula C14H14Cl2FN5 and a molecular weight of 342.21 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride
PubChem CID169043648
Molecular FormulaC14H14Cl2FN5
Molecular Weight342.21 g/mol
Exact Mass341.06
IUPAC Name[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn[nH]1
InChIInChI=1S/C14H12FN5.2ClH/c15-11-3-1-9(2-4-11)13-5-12(10(6-16)7-17-13)14-18-8-19-20-14;;/h1-5,7-8H,6,16H2,(H,18,19,20);2*1H
InChIKeyPMZRBWQXYJUNRP-UHFFFAOYSA-N
XLogP2.98
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride?
The IUPAC name of [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride (CID 169043648) is [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride.
What is the SMILES notation for [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride?
The canonical SMILES for [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride is Cl.Cl.NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn[nH]1.
What is the InChIKey of [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride?
The InChIKey is PMZRBWQXYJUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5.2ClH/c15-11-3-1-9(2-4-11)13-5-12(10(6-16)7-17-13)14-18-8-19-20-14;;/h1-5,7-8H,6,16H2,(H,18,19,20);2*1H.
What are the key properties of [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride?
[6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride has a molecular weight of 342.21 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]methanamine;dihydrochloride is sourced from PubChem (CID 169043648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).