1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol

C14H20ClN5O — CID 154708193

IUPAC1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1cc(Cl)ncc1-n1cc(CC(C)(C)O)nn1
InChIInChI=1S/C14H20ClN5O/c1-9(2)17-11-5-13(15)16-7-12(11)20-8-10(18-19-20)6-14(3,4)21/h5,7-9,21H,6H2,1-4H3,(H,16,17)
InChIKeyCXEFSWICIAFYOW-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.45
Rot. Bonds5

About 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol

1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol (PubChem CID 154708193) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol
PubChem CID154708193
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1cc(Cl)ncc1-n1cc(CC(C)(C)O)nn1
InChIInChI=1S/C14H20ClN5O/c1-9(2)17-11-5-13(15)16-7-12(11)20-8-10(18-19-20)6-14(3,4)21/h5,7-9,21H,6H2,1-4H3,(H,16,17)
InChIKeyCXEFSWICIAFYOW-UHFFFAOYSA-N
XLogP2.45
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.45
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 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol (CID 154708193) is 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol is CC(C)Nc1cc(Cl)ncc1-n1cc(CC(C)(C)O)nn1.
What is the InChIKey of 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol?
The InChIKey is CXEFSWICIAFYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-9(2)17-11-5-13(15)16-7-12(11)20-8-10(18-19-20)6-14(3,4)21/h5,7-9,21H,6H2,1-4H3,(H,16,17).
What are the key properties of 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol?
1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol has a molecular weight of 309.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 154708193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).