4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine

C15H13ClN4O — CID 4730484

IUPAC4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(Cl)ccc1OCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c1-10-8-12(16)2-3-13(10)21-9-14-18-15(20-19-14)11-4-6-17-7-5-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyYLBNQWPQHICGHI-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.41
Rot. Bonds4

About 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine

4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 4730484) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID4730484
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(Cl)ccc1OCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c1-10-8-12(16)2-3-13(10)21-9-14-18-15(20-19-14)11-4-6-17-7-5-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyYLBNQWPQHICGHI-UHFFFAOYSA-N
XLogP3.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 4730486
2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
CID 66487832
4,6-dichloro-2-[(4-chloro-2-methylphenoxy)methyl]pyrimidine
CID 82169650
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
5-[(2-methylphenoxy)methyl]-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 918344
3-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
CID 119070580
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175
3-(2,4-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278120
5-[(4-chloro-2-methylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484373
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
2-(4-chloro-2-methylphenoxy)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 40585331

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 4730484) is 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YLBNQWPQHICGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-10-8-12(16)2-3-13(10)21-9-14-18-15(20-19-14)11-4-6-17-7-5-11/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 300.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 4730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).