1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

C18H24N6O — CID 94028932

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 94028932) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
• PubChem CID: 94028932
• Molecular Formula: C18H24N6O
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.20
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
• SMILES: O=C(NCc1nnc2n1CCC2)NC[C@@H]1CCN(c2ccccc2)C1
• InChI: InChI=1S/C18H24N6O/c25-18(20-12-17-22-21-16-7-4-9-24(16)17)19-11-14-8-10-23(13-14)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H2,19,20,25)/t14-/m0/s1
• InChIKey: QQFPXUVMRYJITK-AWEZNQCLSA-N
• XLogP: 1.55
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (CID 94028932) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.

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

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is O=C(NCc1nnc2n1CCC2)NC[C@@H]1CCN(c2ccccc2)C1.

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

The InChIKey is QQFPXUVMRYJITK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18(20-12-17-22-21-16-7-4-9-24(16)17)19-11-14-8-10-23(13-14)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H2,19,20,25)/t14-/m0/s1.

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 340.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94028932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).