tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H20ClIN4O4 — CID 172558595

About tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172558595) has the molecular formula C16H20ClIN4O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 172558595
• Molecular Formula: C16H20ClIN4O4
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.02
• IUPAC Name: tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2c(I)c(Cl)ccn2n1
• InChI: InChI=1S/C16H20ClIN4O4/c1-15(2,3)25-13(23)22(14(24)26-16(4,5)6)12-19-11-10(18)9(17)7-8-21(11)20-12/h7-8H,1-6H3
• InChIKey: XUJHFXCGYQNXQO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172558595) is tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2c(I)c(Cl)ccn2n1.

What is the InChIKey of tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is XUJHFXCGYQNXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN4O4/c1-15(2,3)25-13(23)22(14(24)26-16(4,5)6)12-19-11-10(18)9(17)7-8-21(11)20-12/h7-8H,1-6H3.

What are the key properties of tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 494.72 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172558595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).