1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea

C15H22N6O2 — CID 94114303

About 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea

1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea (PubChem CID 94114303) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
• PubChem CID: 94114303
• Molecular Formula: C15H22N6O2
• Molecular Weight: 318.38 g/mol
• Exact Mass: 318.18
• IUPAC Name: 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
• SMILES: CC(C)Oc1ccc(CNC(=O)N[C@@H](C)c2nncn2C)cn1
• InChI: InChI=1S/C15H22N6O2/c1-10(2)23-13-6-5-12(7-16-13)8-17-15(22)19-11(3)14-20-18-9-21(14)4/h5-7,9-11H,8H2,1-4H3,(H2,17,19,22)/t11-/m0/s1
• InChIKey: IPNCPVZVKIZRBS-NSHDSACASA-N
• XLogP: 1.56
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?

The IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea (CID 94114303) is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?

The canonical SMILES for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea is CC(C)Oc1ccc(CNC(=O)N[C@@H](C)c2nncn2C)cn1.

What is the InChIKey of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?

The InChIKey is IPNCPVZVKIZRBS-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N6O2/c1-10(2)23-13-6-5-12(7-16-13)8-17-15(22)19-11(3)14-20-18-9-21(14)4/h5-7,9-11H,8H2,1-4H3,(H2,17,19,22)/t11-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?

1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 94114303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).