2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine

C12H12Cl2N4O — CID 155190822

IUPAC2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine
SMILESCn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)COC1
InChIInChI=1S/C12H12Cl2N4O/c1-18-7-15-17-11(18)4-12(5-19-6-12)8-2-9(13)16-10(14)3-8/h2-3,7H,4-6H2,1H3
InChIKeyPCSNZJWVWAPDME-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.03
Rot. Bonds3

About 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine

2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine (PubChem CID 155190822) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine
PubChem CID155190822
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine
SMILESCn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)COC1
InChIInChI=1S/C12H12Cl2N4O/c1-18-7-15-17-11(18)4-12(5-19-6-12)8-2-9(13)16-10(14)3-8/h2-3,7H,4-6H2,1H3
InChIKeyPCSNZJWVWAPDME-UHFFFAOYSA-N
XLogP2.03
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-4-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridine
CID 139350585
2,6-Dichloro-4-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridine
CID 139350587
2,6-dichloro-4-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridine
CID 139350791
2-(2,6-Dichloropyridin-4-yl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 139350830
2,6-Dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
CID 164869074
[1-(2,6-Dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
CID 164869354
2,6-Dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
CID 167404244
2,6-Dichloro-4-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
CID 168262880
2,6-Dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
CID 171854196
2,6-Dichloro-4-[1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine
CID 172234470
[1-(2-Chloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
CID 172234473
2,6-Dichloro-4-[[3-(difluoromethoxy)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine
CID 177951556

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine?
The IUPAC name of 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine (CID 155190822) is 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine.
What is the SMILES notation for 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine?
The canonical SMILES for 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine is Cn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)COC1.
What is the InChIKey of 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine?
The InChIKey is PCSNZJWVWAPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-18-7-15-17-11(18)4-12(5-19-6-12)8-2-9(13)16-10(14)3-8/h2-3,7H,4-6H2,1H3.
What are the key properties of 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine?
2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine has a molecular weight of 299.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine is sourced from PubChem (CID 155190822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).