5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene

C30H37N5 — CID 161472575

IUPAC5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1cccc(CC(C)C)c1
InChIInChI=1S/C11H13N.C10H14.C9H10N4/c1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-3-5-7-10;1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h4-6,8-9H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6H,2H2,1H3,(H,10,11,12,13)
InChIKeyWDGZPHSXWVEKJD-UHFFFAOYSA-N
MW467.66 g/mol
LogP7.75
Rot. Bonds6

About 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene

5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene (PubChem CID 161472575) has the molecular formula C30H37N5 and a molecular weight of 467.66 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene
PubChem CID161472575
Molecular FormulaC30H37N5
Molecular Weight467.66 g/mol
Exact Mass467.30
IUPAC Name5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1cccc(CC(C)C)c1
InChIInChI=1S/C11H13N.C10H14.C9H10N4/c1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-3-5-7-10;1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h4-6,8-9H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6H,2H2,1H3,(H,10,11,12,13)
InChIKeyWDGZPHSXWVEKJD-UHFFFAOYSA-N
XLogP7.75
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-[2-phenyl-3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenyl]methanol
CID 57222007
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
CID 15279617
[3-[1-phenyl-3-[3-(2H-tetrazol-5-yl)phenyl]propan-2-yl]phenyl]methanol
CID 57211358
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
5-(3-methylphenyl)-2H-tetrazole;bis(5-(4-methylphenyl)-2H-tetrazole)
CID 157257840
ethane;2-methylpropylbenzene
CID 162200929
2-ethyl-6-[3-(2-methylpropyl)phenyl]pyridine
CID 71277362
2-methyl-N-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]propan-2-amine
CID 139791602
6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162153529
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
CID 142978471

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene?
The IUPAC name of 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene (CID 161472575) is 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene.
What is the SMILES notation for 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene?
The canonical SMILES for 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene is CC(C)Cc1ccccc1.CCc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1cccc(CC(C)C)c1.
What is the InChIKey of 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene?
The InChIKey is WDGZPHSXWVEKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C10H14.C9H10N4/c1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-3-5-7-10;1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h4-6,8-9H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6H,2H2,1H3,(H,10,11,12,13).
What are the key properties of 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene?
5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene has a molecular weight of 467.66 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2H-tetrazole;1-isocyano-3-(2-methylpropyl)benzene;2-methylpropylbenzene is sourced from PubChem (CID 161472575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).