1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium

C19H22FN6O+ — CID 9340183

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H21FN6O/c1-27-18-8-7-16(20)13-15(18)14-24-9-11-25(12-10-24)19-21-22-23-26(19)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyHNUATWCJMVDKAK-UHFFFAOYSA-O
MW369.42 g/mol
LogP0.72
Rot. Bonds5

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium (PubChem CID 9340183) has the molecular formula C19H22FN6O+ and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium
PubChem CID9340183
Molecular FormulaC19H22FN6O+
Molecular Weight369.42 g/mol
Exact Mass369.18
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H21FN6O/c1-27-18-8-7-16(20)13-15(18)14-24-9-11-25(12-10-24)19-21-22-23-26(19)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyHNUATWCJMVDKAK-UHFFFAOYSA-O
XLogP0.72
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium (CID 9340183) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium is COc1ccc(F)cc1C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium?
The InChIKey is HNUATWCJMVDKAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN6O/c1-27-18-8-7-16(20)13-15(18)14-24-9-11-25(12-10-24)19-21-22-23-26(19)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium?
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium has a molecular weight of 369.42 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(1-phenyltetrazol-5-yl)piperazin-1-ium is sourced from PubChem (CID 9340183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).