1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate

C₁₇H₁₈ClFN₈O₂S — CID 156740814

About 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate

1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 156740814) has the molecular formula C₁₇H₁₈ClFN₈O₂S and a molecular weight of 452.90 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 156740814
• Molecular Formula: C₁₇H₁₈ClFN₈O₂S
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.09
• IUPAC Name: 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: CNSNc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2cc(F)cnc2Cl)nc1
• InChI: InChI=1S/C17H18ClFN8O2S/c1-9(12-6-10(19)7-22-15(12)18)29-17(28)23-16-14(24-26-27(16)3)13-5-4-11(8-21-13)25-30-20-2/h4-9,20,25H,1-3H3,(H,23,28)
• InChIKey: WCXFJUPHRFRSHD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate (CID 156740814) is 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate.

What is the SMILES notation for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?

The canonical SMILES for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate is CNSNc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2cc(F)cnc2Cl)nc1.

What is the InChIKey of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?

The InChIKey is WCXFJUPHRFRSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN8O2S/c1-9(12-6-10(19)7-22-15(12)18)29-17(28)23-16-14(24-26-27(16)3)13-5-4-11(8-21-13)25-30-20-2/h4-9,20,25H,1-3H3,(H,23,28).

What are the key properties of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?

1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 452.90 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 156740814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156740814 — identifiers, structure, computed properties (public domain)

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