1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine

C17H25ClN6 — CID 3201741

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H25ClN6/c1-17(2,3)24-16(19-20-21-24)15(13-5-7-14(18)8-6-13)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3
InChIKeyBNTFDBUJICPJGC-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.42
Rot. Bonds3

About 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine

1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine (PubChem CID 3201741) has the molecular formula C17H25ClN6 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
PubChem CID3201741
Molecular FormulaC17H25ClN6
Molecular Weight348.88 g/mol
Exact Mass348.18
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H25ClN6/c1-17(2,3)24-16(19-20-21-24)15(13-5-7-14(18)8-6-13)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3
InChIKeyBNTFDBUJICPJGC-UHFFFAOYSA-N
XLogP2.42
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine (CID 3201741) is 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine is CN1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine?
The InChIKey is BNTFDBUJICPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6/c1-17(2,3)24-16(19-20-21-24)15(13-5-7-14(18)8-6-13)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine?
1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine has a molecular weight of 348.88 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 3201741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).