1-[(E)-3-chloroprop-2-enyl]benzotriazole

C9H8ClN3 — CID 6037442

IUPAC1-[(E)-3-chloroprop-2-enyl]benzotriazole
SMILESCl/C=C/Cn1nnc2ccccc21
InChIInChI=1S/C9H8ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-6H,7H2/b6-3+
InChIKeyYYSJVLZQZIDMJV-ZZXKWVIFSA-N
MW193.64 g/mol
LogP2.18
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]benzotriazole

1-[(E)-3-chloroprop-2-enyl]benzotriazole (PubChem CID 6037442) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]benzotriazole
PubChem CID6037442
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name1-[(E)-3-chloroprop-2-enyl]benzotriazole
SMILESCl/C=C/Cn1nnc2ccccc21
InChIInChI=1S/C9H8ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-6H,7H2/b6-3+
InChIKeyYYSJVLZQZIDMJV-ZZXKWVIFSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-methylnaphthalen-1-yl)prop-2-enyl]benzotriazole
CID 3756279
1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole
CID 4594407
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(3-chloropropyl)benzotriazole
CID 5243938
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-(phenoxymethyl)benzotriazole
CID 640750

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]benzotriazole?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]benzotriazole (CID 6037442) is 1-[(E)-3-chloroprop-2-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]benzotriazole is Cl/C=C/Cn1nnc2ccccc21.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]benzotriazole?
The InChIKey is YYSJVLZQZIDMJV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-6H,7H2/b6-3+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]benzotriazole?
1-[(E)-3-chloroprop-2-enyl]benzotriazole has a molecular weight of 193.64 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]benzotriazole is sourced from PubChem (CID 6037442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).