[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

C20H22ClFN6O2 — CID 23110200

IUPAC[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc(F)cc2)cn1.Cl
InChIInChI=1S/C20H21FN6O2.ClH/c1-25-9-11-26(12-10-25)20(28)18-23-19(14-3-5-15(21)6-4-14)27(24-18)16-7-8-17(29-2)22-13-16;/h3-8,13H,9-12H2,1-2H3;1H
InChIKeySNSKCMBIUVUVQF-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.29
Rot. Bonds4

About [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 23110200) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID23110200
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc(F)cc2)cn1.Cl
InChIInChI=1S/C20H21FN6O2.ClH/c1-25-9-11-26(12-10-25)20(28)18-23-19(14-3-5-15(21)6-4-14)27(24-18)16-7-8-17(29-2)22-13-16;/h3-8,13H,9-12H2,1-2H3;1H
InChIKeySNSKCMBIUVUVQF-UHFFFAOYSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 23110200) is [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is COc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc(F)cc2)cn1.Cl.
What is the InChIKey of [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is SNSKCMBIUVUVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2.ClH/c1-25-9-11-26(12-10-25)20(28)18-23-19(14-3-5-15(21)6-4-14)27(24-18)16-7-8-17(29-2)22-13-16;/h3-8,13H,9-12H2,1-2H3;1H.
What are the key properties of [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 432.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 23110200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).