[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

C21H25N5O3 — CID 122505839

IUPAC[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)(C)CO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O3/c1-5-19-23-24-25-26(19)17-10-16(15-8-6-14(2)7-9-15)11-18(12-17)29-20(28)22-21(3,4)13-27/h6-12,27H,5,13H2,1-4H3,(H,22,28)
InChIKeyMZCCKGSKDDDJBG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.06
Rot. Bonds6

About [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 122505839) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
PubChem CID122505839
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)(C)CO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O3/c1-5-19-23-24-25-26(19)17-10-16(15-8-6-14(2)7-9-15)11-18(12-17)29-20(28)22-21(3,4)13-27/h6-12,27H,5,13H2,1-4H3,(H,22,28)
InChIKeyMZCCKGSKDDDJBG-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 122505839) is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is CCc1nnnn1-c1cc(OC(=O)NC(C)(C)CO)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is MZCCKGSKDDDJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-5-19-23-24-25-26(19)17-10-16(15-8-6-14(2)7-9-15)11-18(12-17)29-20(28)22-21(3,4)13-27/h6-12,27H,5,13H2,1-4H3,(H,22,28).
What are the key properties of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 395.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 122505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).