1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea

C17H15ClN8O2 — CID 155708210

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea (PubChem CID 155708210) has the molecular formula C17H15ClN8O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
• PubChem CID: 155708210
• Molecular Formula: C17H15ClN8O2
• Molecular Weight: 398.81 g/mol
• Exact Mass: 398.10
• IUPAC Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
• SMILES: CO[C@@H](C)c1c(C#N)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
• InChI: InChI=1S/C17H15ClN8O2/c1-10(28-2)15-11(6-19)7-20-9-14(15)25-17(27)24-12-5-13(18)16(21-8-12)26-22-3-4-23-26/h3-5,7-10H,1-2H3,(H2,24,25,27)/t10-/m0/s1
• InChIKey: LYOSQXBKWPWGNS-JTQLQIEISA-N
• XLogP: 2.93
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.81
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?

The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea (CID 155708210) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea.

What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?

The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea is CO[C@@H](C)c1c(C#N)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.

What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?

The InChIKey is LYOSQXBKWPWGNS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClN8O2/c1-10(28-2)15-11(6-19)7-20-9-14(15)25-17(27)24-12-5-13(18)16(21-8-12)26-22-3-4-23-26/h3-5,7-10H,1-2H3,(H2,24,25,27)/t10-/m0/s1.

What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea?

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea has a molecular weight of 398.81 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea is sourced from PubChem (CID 155708210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).