1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea

C18H26N6O2 — CID 171159203

About 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea

1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea (PubChem CID 171159203) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
• PubChem CID: 171159203
• Molecular Formula: C18H26N6O2
• Molecular Weight: 358.45 g/mol
• Exact Mass: 358.21
• IUPAC Name: 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
• SMILES: CCCNC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2-c2cccnc2)CC[C@H]1O
• InChI: InChI=1S/C18H26N6O2/c1-3-8-20-18(26)22-15-10-13(6-7-16(15)25)17-21-12(2)23-24(17)14-5-4-9-19-11-14/h4-5,9,11,13,15-16,25H,3,6-8,10H2,1-2H3,(H2,20,22,26)/t13-,15+,16+/m0/s1
• InChIKey: DDIRKGTYCOTUME-NUEKZKHPSA-N
• XLogP: 1.68
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.45
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea?

The IUPAC name of 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea (CID 171159203) is 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea.

What is the SMILES notation for 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea?

The canonical SMILES for 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea is CCCNC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2-c2cccnc2)CC[C@H]1O.

What is the InChIKey of 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea?

The InChIKey is DDIRKGTYCOTUME-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-8-20-18(26)22-15-10-13(6-7-16(15)25)17-21-12(2)23-24(17)14-5-4-9-19-11-14/h4-5,9,11,13,15-16,25H,3,6-8,10H2,1-2H3,(H2,20,22,26)/t13-,15+,16+/m0/s1.

What are the key properties of 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea?

1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea has a molecular weight of 358.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea is sourced from PubChem (CID 171159203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).