1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea

C17H23N5O2 — CID 111450077

About 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea (PubChem CID 111450077) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea
• PubChem CID: 111450077
• Molecular Formula: C17H23N5O2
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.19
• IUPAC Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea
• SMILES: CCC(CCO)NC(=O)Nc1cccc(-c2nnc3n2CCC3)c1
• InChI: InChI=1S/C17H23N5O2/c1-2-13(8-10-23)18-17(24)19-14-6-3-5-12(11-14)16-21-20-15-7-4-9-22(15)16/h3,5-6,11,13,23H,2,4,7-10H2,1H3,(H2,18,19,24)
• InChIKey: JWELPLJHBCGVST-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea?

The IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea (CID 111450077) is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea.

What is the SMILES notation for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea?

The canonical SMILES for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea is CCC(CCO)NC(=O)Nc1cccc(-c2nnc3n2CCC3)c1.

What is the InChIKey of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea?

The InChIKey is JWELPLJHBCGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-13(8-10-23)18-17(24)19-14-6-3-5-12(11-14)16-21-20-15-7-4-9-22(15)16/h3,5-6,11,13,23H,2,4,7-10H2,1H3,(H2,18,19,24).

What are the key properties of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea?

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea has a molecular weight of 329.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea is sourced from PubChem (CID 111450077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).