1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine

C19H29ClN6 — CID 655300

IUPAC1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H29ClN6/c1-6-16(18-21-22-23-26(18)19(3,4)5)24-9-11-25(12-10-24)17-13-15(20)8-7-14(17)2/h7-8,13,16H,6,9-12H2,1-5H3
InChIKeyBCVQJQQTPWRCME-UHFFFAOYSA-N
MW376.94 g/mol
LogP3.66
Rot. Bonds4

About 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine

1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine (PubChem CID 655300) has the molecular formula C19H29ClN6 and a molecular weight of 376.94 g/mol. Its IUPAC name is 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine
PubChem CID655300
Molecular FormulaC19H29ClN6
Molecular Weight376.94 g/mol
Exact Mass376.21
IUPAC Name1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H29ClN6/c1-6-16(18-21-22-23-26(18)19(3,4)5)24-9-11-25(12-10-24)17-13-15(20)8-7-14(17)2/h7-8,13,16H,6,9-12H2,1-5H3
InChIKeyBCVQJQQTPWRCME-UHFFFAOYSA-N
XLogP3.66
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.94
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine?
The IUPAC name of 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine (CID 655300) is 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine.
What is the SMILES notation for 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine?
The canonical SMILES for 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine is CCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine?
The InChIKey is BCVQJQQTPWRCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6/c1-6-16(18-21-22-23-26(18)19(3,4)5)24-9-11-25(12-10-24)17-13-15(20)8-7-14(17)2/h7-8,13,16H,6,9-12H2,1-5H3.
What are the key properties of 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine?
1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine has a molecular weight of 376.94 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butyltetrazol-5-yl)propyl]-4-(5-chloro-2-methylphenyl)piperazine is sourced from PubChem (CID 655300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).