3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

C15H17ClN6O — CID 169179820

IUPAC3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1CC1(c2cc(Cl)nc(NCCC#N)c2)COC1
InChIInChI=1S/C15H17ClN6O/c1-22-10-19-21-14(22)7-15(8-23-9-15)11-5-12(16)20-13(6-11)18-4-2-3-17/h5-6,10H,2,4,7-9H2,1H3,(H,18,20)
InChIKeyVJOYPNINJQIRLY-UHFFFAOYSA-N
MW332.80 g/mol
LogP1.70
Rot. Bonds6

About 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 169179820) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
PubChem CID169179820
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1CC1(c2cc(Cl)nc(NCCC#N)c2)COC1
InChIInChI=1S/C15H17ClN6O/c1-22-10-19-21-14(22)7-15(8-23-9-15)11-5-12(16)20-13(6-11)18-4-2-3-17/h5-6,10H,2,4,7-9H2,1H3,(H,18,20)
InChIKeyVJOYPNINJQIRLY-UHFFFAOYSA-N
XLogP1.70
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-Chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
CID 164869153
6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
CID 167404405
1-[[6-Chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
CID 175947766
6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-N-(oxetan-3-yl)pyridin-2-amine
CID 155190623
2-Chloro-6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine
CID 155190803
6-chloro-N-ethyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
CID 155190811
2,6-Dichloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridine
CID 155190822
2,6-dichloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine
CID 155709996
2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine
CID 155710003
6-chloro-N-(cyclopropylmethyl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine
CID 167404409
2,6-Dichloro-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
CID 168262533
6-chloro-N-ethyl-4-[6-(4-methyl-1,2,4-triazol-3-yl)-2-oxaspiro[3.3]heptan-6-yl]pyridin-2-amine
CID 168262725

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The IUPAC name of 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (CID 169179820) is 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The canonical SMILES for 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1CC1(c2cc(Cl)nc(NCCC#N)c2)COC1.
What is the InChIKey of 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The InChIKey is VJOYPNINJQIRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c1-22-10-19-21-14(22)7-15(8-23-9-15)11-5-12(16)20-13(6-11)18-4-2-3-17/h5-6,10H,2,4,7-9H2,1H3,(H,18,20).
What are the key properties of 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 332.80 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 169179820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).