1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine

C18H27ClN6 — CID 1444391

IUPAC1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
SMILESCCC(C)(C)n1nnnc1CN1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C18H27ClN6/c1-5-18(3,4)25-17(20-21-22-25)13-23-8-10-24(11-9-23)16-12-15(19)7-6-14(16)2/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyWIQXIWIQLKXVSN-UHFFFAOYSA-N
MW362.91 g/mol
LogP3.10
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine (PubChem CID 1444391) has the molecular formula C18H27ClN6 and a molecular weight of 362.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
PubChem CID1444391
Molecular FormulaC18H27ClN6
Molecular Weight362.91 g/mol
Exact Mass362.20
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
SMILESCCC(C)(C)n1nnnc1CN1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C18H27ClN6/c1-5-18(3,4)25-17(20-21-22-25)13-23-8-10-24(11-9-23)16-12-15(19)7-6-14(16)2/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyWIQXIWIQLKXVSN-UHFFFAOYSA-N
XLogP3.10
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine (CID 1444391) is 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine is CCC(C)(C)n1nnnc1CN1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is WIQXIWIQLKXVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6/c1-5-18(3,4)25-17(20-21-22-25)13-23-8-10-24(11-9-23)16-12-15(19)7-6-14(16)2/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 362.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 1444391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).