4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol

C14H11ClN4O — CID 135429513

IUPAC4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1cccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)n1
InChIInChI=1S/C14H11ClN4O/c1-8-3-2-4-11(16-8)14-17-13(18-19-14)10-7-9(15)5-6-12(10)20/h2-7,20H,1H3,(H,17,18,19)
InChIKeyFAGGFRYQZBCNMA-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.20
Rot. Bonds2

About 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol

4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135429513) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135429513
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1cccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)n1
InChIInChI=1S/C14H11ClN4O/c1-8-3-2-4-11(16-8)14-17-13(18-19-14)10-7-9(15)5-6-12(10)20/h2-7,20H,1H3,(H,17,18,19)
InChIKeyFAGGFRYQZBCNMA-UHFFFAOYSA-N
XLogP3.20
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol (CID 135429513) is 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol is Cc1cccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)n1.
What is the InChIKey of 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is FAGGFRYQZBCNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-8-3-2-4-11(16-8)14-17-13(18-19-14)10-7-9(15)5-6-12(10)20/h2-7,20H,1H3,(H,17,18,19).
What are the key properties of 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol?
4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 286.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135429513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).