3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine

C9H13BrN4 — CID 106463542

IUPAC3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine
SMILESCn1nnc(Br)c1C1=CC(N)CCC1
InChIInChI=1S/C9H13BrN4/c1-14-8(9(10)12-13-14)6-3-2-4-7(11)5-6/h5,7H,2-4,11H2,1H3
InChIKeyRIEBEPAMMLKYLW-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.47
Rot. Bonds1

About 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine

3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine (PubChem CID 106463542) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine
PubChem CID106463542
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine
SMILESCn1nnc(Br)c1C1=CC(N)CCC1
InChIInChI=1S/C9H13BrN4/c1-14-8(9(10)12-13-14)6-3-2-4-7(11)5-6/h5,7H,2-4,11H2,1H3
InChIKeyRIEBEPAMMLKYLW-UHFFFAOYSA-N
XLogP1.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine?
The IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine (CID 106463542) is 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine.
What is the SMILES notation for 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine?
The canonical SMILES for 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine is Cn1nnc(Br)c1C1=CC(N)CCC1.
What is the InChIKey of 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine?
The InChIKey is RIEBEPAMMLKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c1-14-8(9(10)12-13-14)6-3-2-4-7(11)5-6/h5,7H,2-4,11H2,1H3.
What are the key properties of 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine?
3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine has a molecular weight of 257.13 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-methyltriazol-4-yl)cyclohex-2-en-1-amine is sourced from PubChem (CID 106463542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).