1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea

C21H31N5O2 — CID 171158939

About 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea

1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea (PubChem CID 171158939) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
• PubChem CID: 171158939
• Molecular Formula: C21H31N5O2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.25
• IUPAC Name: 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)C)CC[C@H]1O
• InChI: InChI=1S/C21H31N5O2/c1-13(2)22-21(28)23-17-12-16(10-11-18(17)27)20-24-19(25-26(20)14(3)4)15-8-6-5-7-9-15/h5-9,13-14,16-18,27H,10-12H2,1-4H3,(H2,22,23,28)/t16-,17+,18+/m0/s1
• InChIKey: PYCGQAKOVYJPET-RCCFBDPRSA-N
• XLogP: 3.23
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea (CID 171158939) is 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)C)CC[C@H]1O.

What is the InChIKey of 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea?

The InChIKey is PYCGQAKOVYJPET-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-13(2)22-21(28)23-17-12-16(10-11-18(17)27)20-24-19(25-26(20)14(3)4)15-8-6-5-7-9-15/h5-9,13-14,16-18,27H,10-12H2,1-4H3,(H2,22,23,28)/t16-,17+,18+/m0/s1.

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

1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea has a molecular weight of 385.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea is sourced from PubChem (CID 171158939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).