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

C17H24ClN5OS — CID 169179380

IUPAC6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
SMILESCSC(C)(C)CNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1
InChIInChI=1S/C17H24ClN5OS/c1-16(2,25-4)8-19-14-6-12(5-13(18)21-14)17(9-24-10-17)7-15-22-20-11-23(15)3/h5-6,11H,7-10H2,1-4H3,(H,19,21)
InChIKeyMTCCCVVCOCMMGM-UHFFFAOYSA-N
MW381.93 g/mol
LogP2.93
Rot. Bonds7

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

6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine (PubChem CID 169179380) has the molecular formula C17H24ClN5OS and a molecular weight of 381.93 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
PubChem CID169179380
Molecular FormulaC17H24ClN5OS
Molecular Weight381.93 g/mol
Exact Mass381.14
IUPAC Name6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine
SMILESCSC(C)(C)CNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1
InChIInChI=1S/C17H24ClN5OS/c1-16(2,25-4)8-19-14-6-12(5-13(18)21-14)17(9-24-10-17)7-15-22-20-11-23(15)3/h5-6,11H,7-10H2,1-4H3,(H,19,21)
InChIKeyMTCCCVVCOCMMGM-UHFFFAOYSA-N
XLogP2.93
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The IUPAC name of 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine (CID 169179380) is 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-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-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine is CSC(C)(C)CNc1cc(C2(Cc3nncn3C)COC2)cc(Cl)n1.
What is the InChIKey of 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
The InChIKey is MTCCCVVCOCMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5OS/c1-16(2,25-4)8-19-14-6-12(5-13(18)21-14)17(9-24-10-17)7-15-22-20-11-23(15)3/h5-6,11H,7-10H2,1-4H3,(H,19,21).
What are the key properties of 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine?
6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine has a molecular weight of 381.93 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-2-methylsulfanylpropyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-amine is sourced from PubChem (CID 169179380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).