(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C18H17BrN6O — CID 2243329

IUPAC(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H17BrN6O/c19-16-9-5-4-8-15(16)17(26)23-10-12-24(13-11-23)18-20-21-22-25(18)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyFNXIDTMTOKPIGD-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.39
Rot. Bonds3

About (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 2243329) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID2243329
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H17BrN6O/c19-16-9-5-4-8-15(16)17(26)23-10-12-24(13-11-23)18-20-21-22-25(18)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyFNXIDTMTOKPIGD-UHFFFAOYSA-N
XLogP2.39
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55636432
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600708
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46439133
(3-methyl-1,2-oxazol-5-yl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 43073604
[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 46600637
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412577
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
1-[[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 55600868
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 2243329) is (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is FNXIDTMTOKPIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c19-16-9-5-4-8-15(16)17(26)23-10-12-24(13-11-23)18-20-21-22-25(18)14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 413.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 2243329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).