1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea

C15H19N9O2 — CID 72918036

About 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea (PubChem CID 72918036) has the molecular formula C15H19N9O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea
• PubChem CID: 72918036
• Molecular Formula: C15H19N9O2
• Molecular Weight: 357.38 g/mol
• Exact Mass: 357.17
• IUPAC Name: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea
• SMILES: CCn1cnnc1CCNC(=O)Nc1cc(OC)cc(-n2cnnn2)c1
• InChI: InChI=1S/C15H19N9O2/c1-3-23-9-17-20-14(23)4-5-16-15(25)19-11-6-12(8-13(7-11)26-2)24-10-18-21-22-24/h6-10H,3-5H2,1-2H3,(H2,16,19,25)
• InChIKey: CYWKAOLKBXGGFN-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 124.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.38
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea?

The IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea (CID 72918036) is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea.

What is the SMILES notation for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea?

The canonical SMILES for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea is CCn1cnnc1CCNC(=O)Nc1cc(OC)cc(-n2cnnn2)c1.

What is the InChIKey of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea?

The InChIKey is CYWKAOLKBXGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N9O2/c1-3-23-9-17-20-14(23)4-5-16-15(25)19-11-6-12(8-13(7-11)26-2)24-10-18-21-22-24/h6-10H,3-5H2,1-2H3,(H2,16,19,25).

What are the key properties of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea?

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea has a molecular weight of 357.38 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[3-methoxy-5-(tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 72918036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).