[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone

C11H17BrN4O — CID 106464204

IUPAC[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1CCC(CN)CC1
InChIInChI=1S/C11H17BrN4O/c1-16-9(11(12)14-15-16)10(17)8-4-2-7(6-13)3-5-8/h7-8H,2-6,13H2,1H3
InChIKeyKEIMRCUBHUDHQL-UHFFFAOYSA-N
MW301.19 g/mol
LogP1.53
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone

[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone (PubChem CID 106464204) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
PubChem CID106464204
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1CCC(CN)CC1
InChIInChI=1S/C11H17BrN4O/c1-16-9(11(12)14-15-16)10(17)8-4-2-7(6-13)3-5-8/h7-8H,2-6,13H2,1H3
InChIKeyKEIMRCUBHUDHQL-UHFFFAOYSA-N
XLogP1.53
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464166
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
1-(5-bromo-3-methyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 106464093
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
[4-(aminomethyl)cyclohexyl]-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670290
3-azabicyclo[3.1.0]hexan-3-yl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130921394
[4-(aminomethyl)cyclohexyl]-(1-methylimidazol-2-yl)methanone
CID 116592298

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone (CID 106464204) is [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone is Cn1nnc(Br)c1C(=O)C1CCC(CN)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The InChIKey is KEIMRCUBHUDHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-16-9(11(12)14-15-16)10(17)8-4-2-7(6-13)3-5-8/h7-8H,2-6,13H2,1H3.
What are the key properties of [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone has a molecular weight of 301.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).