N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine

C26H27ClN6O5S — CID 145397206

About N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 145397206) has the molecular formula C26H27ClN6O5S and a molecular weight of 571.06 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine
• PubChem CID: 145397206
• Molecular Formula: C26H27ClN6O5S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C26H27ClN6O5S/c1-15(23(36-4)24-28-12-16(27)13-29-24)39-32-26-31-30-25(21-14-37-17-8-5-6-9-18(17)38-21)33(26)22-19(34-2)10-7-11-20(22)35-3/h5-13,15,21,23H,14H2,1-4H3,(H,31,32)
• InChIKey: ILBUWGJXJXCGHU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine (CID 145397206) is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1C1COc2ccccc2O1.

What is the InChIKey of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine?

The InChIKey is ILBUWGJXJXCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5S/c1-15(23(36-4)24-28-12-16(27)13-29-24)39-32-26-31-30-25(21-14-37-17-8-5-6-9-18(17)38-21)33(26)22-19(34-2)10-7-11-20(22)35-3/h5-13,15,21,23H,14H2,1-4H3,(H,31,32).

What are the key properties of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine?

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 571.06 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).