[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol

C17H24BrN5O — CID 164567344

IUPAC[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol
SMILESCC(C)Nc1cc(Br)ncc1-c1cn(C2CCC(CO)CC2)nn1
InChIInChI=1S/C17H24BrN5O/c1-11(2)20-15-7-17(18)19-8-14(15)16-9-23(22-21-16)13-5-3-12(10-24)4-6-13/h7-9,11-13,24H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyWODRBGSYFKZUBE-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.65
Rot. Bonds5

About [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol

[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol (PubChem CID 164567344) has the molecular formula C17H24BrN5O and a molecular weight of 394.32 g/mol. Its IUPAC name is [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol
PubChem CID164567344
Molecular FormulaC17H24BrN5O
Molecular Weight394.32 g/mol
Exact Mass393.12
IUPAC Name[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol
SMILESCC(C)Nc1cc(Br)ncc1-c1cn(C2CCC(CO)CC2)nn1
InChIInChI=1S/C17H24BrN5O/c1-11(2)20-15-7-17(18)19-8-14(15)16-9-23(22-21-16)13-5-3-12(10-24)4-6-13/h7-9,11-13,24H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyWODRBGSYFKZUBE-UHFFFAOYSA-N
XLogP3.65
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol?
The IUPAC name of [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol (CID 164567344) is [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol is CC(C)Nc1cc(Br)ncc1-c1cn(C2CCC(CO)CC2)nn1.
What is the InChIKey of [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol?
The InChIKey is WODRBGSYFKZUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O/c1-11(2)20-15-7-17(18)19-8-14(15)16-9-23(22-21-16)13-5-3-12(10-24)4-6-13/h7-9,11-13,24H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol?
[4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol has a molecular weight of 394.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]methanol is sourced from PubChem (CID 164567344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).