3-(isocyanomethyl)benzotriazol-5-amine

C8H7N5 — CID 140845946

IUPAC3-(isocyanomethyl)benzotriazol-5-amine
SMILES[C-]#[N+]Cn1nnc2ccc(N)cc21
InChIInChI=1S/C8H7N5/c1-10-5-13-8-4-6(9)2-3-7(8)11-12-13/h2-4H,5,9H2
InChIKeyNYGHSBACVBIFDU-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.89
Rot. Bonds1

About 3-(isocyanomethyl)benzotriazol-5-amine

3-(isocyanomethyl)benzotriazol-5-amine (PubChem CID 140845946) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 3-(isocyanomethyl)benzotriazol-5-amine.

Molecular Properties

Compound Name3-(isocyanomethyl)benzotriazol-5-amine
PubChem CID140845946
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name3-(isocyanomethyl)benzotriazol-5-amine
SMILES[C-]#[N+]Cn1nnc2ccc(N)cc21
InChIInChI=1S/C8H7N5/c1-10-5-13-8-4-6(9)2-3-7(8)11-12-13/h2-4H,5,9H2
InChIKeyNYGHSBACVBIFDU-UHFFFAOYSA-N
XLogP0.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminobenzotriazol-1-yl)acetic acid
CID 83681383
5-fluoro-1-(isocyanomethyl)benzotriazole
CID 140845936
1-(chloromethyl)benzotriazol-5-amine
CID 134294828
2-(6-aminobenzotriazol-1-yl)propanoic acid
CID 83681384
1-chlorobenzotriazol-5-amine
CID 154366884
1-(3-chloropropyl)-6-fluorobenzotriazole
CID 118386847
(6-aminobenzotriazol-1-yl) 2-trimethylsilylethyl carbonate
CID 140845960
4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline
CID 82147424
1-butan-2-ylbenzotriazol-5-amine
CID 134294822
4-[2-(benzotriazol-1-yl)ethoxy]aniline
CID 82097842
1-propyl-6-(trifluoromethyl)benzotriazole
CID 134298697
2-(methoxymethyl)-3-methylbenzimidazol-5-amine
CID 91560563

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)benzotriazol-5-amine?
The IUPAC name of 3-(isocyanomethyl)benzotriazol-5-amine (CID 140845946) is 3-(isocyanomethyl)benzotriazol-5-amine.
What is the SMILES notation for 3-(isocyanomethyl)benzotriazol-5-amine?
The canonical SMILES for 3-(isocyanomethyl)benzotriazol-5-amine is [C-]#[N+]Cn1nnc2ccc(N)cc21.
What is the InChIKey of 3-(isocyanomethyl)benzotriazol-5-amine?
The InChIKey is NYGHSBACVBIFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-10-5-13-8-4-6(9)2-3-7(8)11-12-13/h2-4H,5,9H2.
What are the key properties of 3-(isocyanomethyl)benzotriazol-5-amine?
3-(isocyanomethyl)benzotriazol-5-amine has a molecular weight of 173.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)benzotriazol-5-amine is sourced from PubChem (CID 140845946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).