7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole

C11H11BrClN3O — CID 178126500

IUPAC7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole
SMILESClc1ccc(Br)c2c1nnn2C1CCCCO1
InChIInChI=1S/C11H11BrClN3O/c12-7-4-5-8(13)10-11(7)16(15-14-10)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2
InChIKeyYOUDNSCKVIMOGZ-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.55
Rot. Bonds1

About 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole

7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole (PubChem CID 178126500) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole.

Molecular Properties

Compound Name7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole
PubChem CID178126500
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole
SMILESClc1ccc(Br)c2c1nnn2C1CCCCO1
InChIInChI=1S/C11H11BrClN3O/c12-7-4-5-8(13)10-11(7)16(15-14-10)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2
InChIKeyYOUDNSCKVIMOGZ-UHFFFAOYSA-N
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228987
7-bromo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228983
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
6-bromo-4,5-dichloro-2-(oxan-2-yl)pyridazin-3-one
CID 169209858
6-bromo-4-chloro-1-[1-(oxan-2-yl)indazol-6-yl]benzotriazole
CID 146433259
[5-methyl-1-(oxan-2-yl)benzotriazol-4-yl]methanol
CID 142521965
3,5-dibromo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228843
4,5-dichloro-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 97110887
(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126578
CID 88950303
CID 88950303
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole
CID 88666159

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole?
The IUPAC name of 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole (CID 178126500) is 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole.
What is the SMILES notation for 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole?
The canonical SMILES for 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole is Clc1ccc(Br)c2c1nnn2C1CCCCO1.
What is the InChIKey of 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole?
The InChIKey is YOUDNSCKVIMOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c12-7-4-5-8(13)10-11(7)16(15-14-10)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2.
What are the key properties of 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole?
7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole has a molecular weight of 316.59 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-1-(oxan-2-yl)benzotriazole is sourced from PubChem (CID 178126500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).