methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C14H17ClN6O2 — CID 30857849

IUPACmethyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN6O2/c1-23-14(22)20-8-6-19(7-9-20)10-13-16-17-18-21(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3
InChIKeyAUESACAOSPOOJH-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.20
Rot. Bonds3

About methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 30857849) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID30857849
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN6O2/c1-23-14(22)20-8-6-19(7-9-20)10-13-16-17-18-21(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3
InChIKeyAUESACAOSPOOJH-UHFFFAOYSA-N
XLogP1.20
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 3165816
CID 3165816
CID 3167930
CID 3167930
CID 3165813
CID 3165813
CID 3167929
CID 3167929
CID 1253040
CID 1253040
CID 3184561
CID 3184561
CID 30858285
CID 30858285
CID 51086868
CID 51086868
CID 29339597
CID 29339597
CID 30858080
CID 30858080
CID 5716477
CID 5716477
CID 5367727
CID 5367727

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 30857849) is methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is AUESACAOSPOOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-23-14(22)20-8-6-19(7-9-20)10-13-16-17-18-21(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 30857849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).