1-(3-isocyanatophenyl)tetrazole

C8H5N5O — CID 169352888

IUPAC1-(3-isocyanatophenyl)tetrazole
SMILESO=C=Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H5N5O/c14-6-9-7-2-1-3-8(4-7)13-5-10-11-12-13/h1-5H
InChIKeyVXEFVNRKRPSQBQ-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.63
Rot. Bonds2

About 1-(3-isocyanatophenyl)tetrazole

1-(3-isocyanatophenyl)tetrazole (PubChem CID 169352888) has the molecular formula C8H5N5O and a molecular weight of 187.16 g/mol. Its IUPAC name is 1-(3-isocyanatophenyl)tetrazole.

Molecular Properties

Compound Name1-(3-isocyanatophenyl)tetrazole
PubChem CID169352888
Molecular FormulaC8H5N5O
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC Name1-(3-isocyanatophenyl)tetrazole
SMILESO=C=Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H5N5O/c14-6-9-7-2-1-3-8(4-7)13-5-10-11-12-13/h1-5H
InChIKeyVXEFVNRKRPSQBQ-UHFFFAOYSA-N
XLogP0.63
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole
CID 21294230
3-(tetrazol-1-yl)benzenesulfinic acid
CID 114287193
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
2-methoxy-6-[[3-(tetrazol-1-yl)phenyl]iminomethyl]phenol
CID 135758368
1-(3-propylphenyl)tetrazole
CID 130450814
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62225652
N,N-dibenzyl-3-(tetrazol-1-yl)benzamide
CID 51147950
1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde
CID 61265303
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61237433

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatophenyl)tetrazole?
The IUPAC name of 1-(3-isocyanatophenyl)tetrazole (CID 169352888) is 1-(3-isocyanatophenyl)tetrazole.
What is the SMILES notation for 1-(3-isocyanatophenyl)tetrazole?
The canonical SMILES for 1-(3-isocyanatophenyl)tetrazole is O=C=Nc1cccc(-n2cnnn2)c1.
What is the InChIKey of 1-(3-isocyanatophenyl)tetrazole?
The InChIKey is VXEFVNRKRPSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c14-6-9-7-2-1-3-8(4-7)13-5-10-11-12-13/h1-5H.
What are the key properties of 1-(3-isocyanatophenyl)tetrazole?
1-(3-isocyanatophenyl)tetrazole has a molecular weight of 187.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatophenyl)tetrazole is sourced from PubChem (CID 169352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).