methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate

C16H22N6O2 — CID 51086868

IUPACmethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyLSGFWQJLQFCTCW-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate

methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate (PubChem CID 51086868) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
PubChem CID51086868
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Namemethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyLSGFWQJLQFCTCW-UHFFFAOYSA-N
XLogP0.98
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1-phenyl-1H-tetraazol-5-yl)methyl]morpholine
CID 3029444
N,N-dimethyl-1-(1-phenyltetrazol-5-yl)methanamine
CID 3826763
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-4-phenyl-piperazine
CID 647993
1-[4-(1-Phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 2549799
1-[1-(1-Tert-butyltetrazol-5-yl)butyl]-4-phenylpiperazine
CID 3208847
1H-Tetrazole-5-pentanamide, N-cyclohexyl-N-ethyl-1-phenyl-
CID 3062260
1-[1-(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-phenyl-urea
CID 647359
ethyl 4-(1-phenyl-1H-tetraazol-5-yl)-1-piperazinecarboxylate
CID 1253040
5-(1-(Diethylamino)ethyl)-1-phenyl-1H-tetrazole hydrochloride
CID 3031895
1-Piperazinecarboxylic acid, 4-(1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepin-5-yl)-, ethyl ester
CID 3071562
1-[1-[(1-Tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 1445081
1-(4-Fluorophenyl)-4-[1-(1-propan-2-yltetrazol-5-yl)pentyl]piperazine
CID 3209410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate (CID 51086868) is methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The InChIKey is LSGFWQJLQFCTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 51086868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).