5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole

C8H5ClN6 — CID 70186883

IUPAC5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole
SMILESClc1ccc2c(c1)nnn2-c1ncn[nH]1
InChIInChI=1S/C8H5ClN6/c9-5-1-2-7-6(3-5)12-14-15(7)8-10-4-11-13-8/h1-4H,(H,10,11,13)
InChIKeyRYHGFWZDFQTNHR-UHFFFAOYSA-N
MW220.62 g/mol
LogP1.19
Rot. Bonds1

About 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole

5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole (PubChem CID 70186883) has the molecular formula C8H5ClN6 and a molecular weight of 220.62 g/mol. Its IUPAC name is 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole.

Molecular Properties

Compound Name5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole
PubChem CID70186883
Molecular FormulaC8H5ClN6
Molecular Weight220.62 g/mol
Exact Mass220.03
IUPAC Name5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole
SMILESClc1ccc2c(c1)nnn2-c1ncn[nH]1
InChIInChI=1S/C8H5ClN6/c9-5-1-2-7-6(3-5)12-14-15(7)8-10-4-11-13-8/h1-4H,(H,10,11,13)
InChIKeyRYHGFWZDFQTNHR-UHFFFAOYSA-N
XLogP1.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole?
The IUPAC name of 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole (CID 70186883) is 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole.
What is the SMILES notation for 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole?
The canonical SMILES for 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole is Clc1ccc2c(c1)nnn2-c1ncn[nH]1.
What is the InChIKey of 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole?
The InChIKey is RYHGFWZDFQTNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN6/c9-5-1-2-7-6(3-5)12-14-15(7)8-10-4-11-13-8/h1-4H,(H,10,11,13).
What are the key properties of 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole?
5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole has a molecular weight of 220.62 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole is sourced from PubChem (CID 70186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).