6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine

C14H18ClN5O — CID 155190811

IUPAC6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1
InChIInChI=1S/C14H18ClN5O/c1-3-16-12-5-10(4-11(15)18-12)14(7-21-8-14)6-13-19-17-9-20(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,16,18)
InChIKeyZEDZKWMDZYZHFP-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.81
Rot. Bonds5

About 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine

6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine (PubChem CID 155190811) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
PubChem CID155190811
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1
InChIInChI=1S/C14H18ClN5O/c1-3-16-12-5-10(4-11(15)18-12)14(7-21-8-14)6-13-19-17-9-20(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,16,18)
InChIKeyZEDZKWMDZYZHFP-UHFFFAOYSA-N
XLogP1.81
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The IUPAC name of 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine (CID 155190811) is 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The canonical SMILES for 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine is CCNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1.
What is the InChIKey of 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The InChIKey is ZEDZKWMDZYZHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-3-16-12-5-10(4-11(15)18-12)14(7-21-8-14)6-13-19-17-9-20(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,16,18).
What are the key properties of 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine has a molecular weight of 307.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine is sourced from PubChem (CID 155190811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).