1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole

C11H12BrN3 — CID 123813833

IUPAC1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
SMILESBrC1=C(Cn2cncn2)C=CC=CCC1
InChIInChI=1S/C11H12BrN3/c12-11-6-4-2-1-3-5-10(11)7-15-9-13-8-14-15/h1-3,5,8-9H,4,6-7H2
InChIKeyMWRYJROGHDYKFP-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.83
Rot. Bonds2

About 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole

1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole (PubChem CID 123813833) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
PubChem CID123813833
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
SMILESBrC1=C(Cn2cncn2)C=CC=CCC1
InChIInChI=1S/C11H12BrN3/c12-11-6-4-2-1-3-5-10(11)7-15-9-13-8-14-15/h1-3,5,8-9H,4,6-7H2
InChIKeyMWRYJROGHDYKFP-UHFFFAOYSA-N
XLogP2.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
CID 126590348
1-(3-Bromo-3-methylcyclohexa-1,5-dien-1-yl)-1,2,4-triazole
CID 137417396
1-(1,4-Dibromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 141429790
Ethane;1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908280
ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
CID 143148585
1-[[(1Z,5Z,7Z)-2-bromocycloocta-1,5,7-trien-1-yl]methyl]-1,2,4-triazole
CID 144187962
1-[(3Z,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]-1,2,4-triazole
CID 145528029
1-(4-Ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 155216850
1-(Cyclopenta-2,4-dien-1-ylmethyl)-1,2,4-triazole
CID 102250950
1-[(1R)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 124638455
1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 124638456
1-(Cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
CID 139105535

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole (CID 123813833) is 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole is BrC1=C(Cn2cncn2)C=CC=CCC1.
What is the InChIKey of 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole?
The InChIKey is MWRYJROGHDYKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c12-11-6-4-2-1-3-5-10(11)7-15-9-13-8-14-15/h1-3,5,8-9H,4,6-7H2.
What are the key properties of 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole?
1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole has a molecular weight of 266.14 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 123813833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).