1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole

C14H10N6 — CID 66634967

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole
SMILESc1cc(-c2ncn[nH]2)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C14H10N6/c1-2-7-13-12(6-1)17-19-20(13)11-5-3-4-10(8-11)14-15-9-16-18-14/h1-9H,(H,15,16,18)
InChIKeyKGWRHGKVYGQYIY-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.21
Rot. Bonds2

About 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole

1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole (PubChem CID 66634967) has the molecular formula C14H10N6 and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole
PubChem CID66634967
Molecular FormulaC14H10N6
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole
SMILESc1cc(-c2ncn[nH]2)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C14H10N6/c1-2-7-13-12(6-1)17-19-20(13)11-5-3-4-10(8-11)14-15-9-16-18-14/h1-9H,(H,15,16,18)
InChIKeyKGWRHGKVYGQYIY-UHFFFAOYSA-N
XLogP2.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole (CID 66634967) is 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole is c1cc(-c2ncn[nH]2)cc(-n2nnc3ccccc32)c1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole?
The InChIKey is KGWRHGKVYGQYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6/c1-2-7-13-12(6-1)17-19-20(13)11-5-3-4-10(8-11)14-15-9-16-18-14/h1-9H,(H,15,16,18).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole?
1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole has a molecular weight of 262.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole is sourced from PubChem (CID 66634967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).