6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

C16H22BrIN4O — CID 118657742

IUPAC6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESC[C@H]1[C@@H](COc2cc3nnc(N)n3cc2Br)CC[C@@H](I)C1(C)C
InChIInChI=1S/C16H22BrIN4O/c1-9-10(4-5-13(18)16(9,2)3)8-23-12-6-14-20-21-15(19)22(14)7-11(12)17/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,19,21)/t9-,10+,13+/m0/s1
InChIKeyJTSVENFYUXUIEB-OPQQBVKSSA-N
MW493.19 g/mol
LogP4.33
Rot. Bonds3

About 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine (PubChem CID 118657742) has the molecular formula C16H22BrIN4O and a molecular weight of 493.19 g/mol. Its IUPAC name is 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

Molecular Properties

Compound Name6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
PubChem CID118657742
Molecular FormulaC16H22BrIN4O
Molecular Weight493.19 g/mol
Exact Mass492.00
IUPAC Name6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESC[C@H]1[C@@H](COc2cc3nnc(N)n3cc2Br)CC[C@@H](I)C1(C)C
InChIInChI=1S/C16H22BrIN4O/c1-9-10(4-5-13(18)16(9,2)3)8-23-12-6-14-20-21-15(19)22(14)7-11(12)17/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,19,21)/t9-,10+,13+/m0/s1
InChIKeyJTSVENFYUXUIEB-OPQQBVKSSA-N
XLogP4.33
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.19
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The IUPAC name of 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine (CID 118657742) is 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine.
What is the SMILES notation for 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The canonical SMILES for 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine is C[C@H]1[C@@H](COc2cc3nnc(N)n3cc2Br)CC[C@@H](I)C1(C)C.
What is the InChIKey of 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The InChIKey is JTSVENFYUXUIEB-OPQQBVKSSA-N. The full InChI is InChI=1S/C16H22BrIN4O/c1-9-10(4-5-13(18)16(9,2)3)8-23-12-6-14-20-21-15(19)22(14)7-11(12)17/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,19,21)/t9-,10+,13+/m0/s1.
What are the key properties of 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine has a molecular weight of 493.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-amine is sourced from PubChem (CID 118657742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).