bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol

C17H14Cl2N8O — CID 170171461

IUPACbis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol
SMILESCn1nnc(-c2ccc(Cl)nc2)c1C(O)c1c(-c2ccc(Cl)nc2)nnn1C
InChIInChI=1S/C17H14Cl2N8O/c1-26-15(13(22-24-26)9-3-5-11(18)20-7-9)17(28)16-14(23-25-27(16)2)10-4-6-12(19)21-8-10/h3-8,17,28H,1-2H3
InChIKeyWTWTYENWAGXFAK-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.46
Rot. Bonds4

About bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol

bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol (PubChem CID 170171461) has the molecular formula C17H14Cl2N8O and a molecular weight of 417.26 g/mol. Its IUPAC name is bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol.

Molecular Properties

Compound Namebis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol
PubChem CID170171461
Molecular FormulaC17H14Cl2N8O
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Namebis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol
SMILESCn1nnc(-c2ccc(Cl)nc2)c1C(O)c1c(-c2ccc(Cl)nc2)nnn1C
InChIInChI=1S/C17H14Cl2N8O/c1-26-15(13(22-24-26)9-3-5-11(18)20-7-9)17(28)16-14(23-25-27(16)2)10-4-6-12(19)21-8-10/h3-8,17,28H,1-2H3
InChIKeyWTWTYENWAGXFAK-UHFFFAOYSA-N
XLogP2.46
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol?
The IUPAC name of bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol (CID 170171461) is bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol.
What is the SMILES notation for bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol?
The canonical SMILES for bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol is Cn1nnc(-c2ccc(Cl)nc2)c1C(O)c1c(-c2ccc(Cl)nc2)nnn1C.
What is the InChIKey of bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol?
The InChIKey is WTWTYENWAGXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N8O/c1-26-15(13(22-24-26)9-3-5-11(18)20-7-9)17(28)16-14(23-25-27(16)2)10-4-6-12(19)21-8-10/h3-8,17,28H,1-2H3.
What are the key properties of bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol?
bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol has a molecular weight of 417.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(6-chloro-3-pyridinyl)-3-methyltriazol-4-yl]methanol is sourced from PubChem (CID 170171461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).