3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea

C17H21N7O2 — CID 125442424

About 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea

3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea (PubChem CID 125442424) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea
• PubChem CID: 125442424
• Molecular Formula: C17H21N7O2
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.18
• IUPAC Name: 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea
• SMILES: CCn1ncnc1[C@H](C)NC(=O)N(C)Cc1cc(-c2ccncc2)no1
• InChI: InChI=1S/C17H21N7O2/c1-4-24-16(19-11-20-24)12(2)21-17(25)23(3)10-14-9-15(22-26-14)13-5-7-18-8-6-13/h5-9,11-12H,4,10H2,1-3H3,(H,21,25)/t12-/m0/s1
• InChIKey: DHCGDLAZWPDHHB-LBPRGKRZSA-N
• XLogP: 2.25
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea?

The IUPAC name of 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea (CID 125442424) is 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea.

What is the SMILES notation for 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea?

The canonical SMILES for 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea is CCn1ncnc1[C@H](C)NC(=O)N(C)Cc1cc(-c2ccncc2)no1.

What is the InChIKey of 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea?

The InChIKey is DHCGDLAZWPDHHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-4-24-16(19-11-20-24)12(2)21-17(25)23(3)10-14-9-15(22-26-14)13-5-7-18-8-6-13/h5-9,11-12H,4,10H2,1-3H3,(H,21,25)/t12-/m0/s1.

What are the key properties of 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea?

3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 125442424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).