1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea

C16H30N6O — CID 95271451

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea (PubChem CID 95271451) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea
• PubChem CID: 95271451
• Molecular Formula: C16H30N6O
• Molecular Weight: 322.46 g/mol
• Exact Mass: 322.25
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea
• SMILES: CC(C)C[C@@H](CN(C)C)NC(=O)N(C)Cc1nnc2n1CCC2
• InChI: InChI=1S/C16H30N6O/c1-12(2)9-13(10-20(3)4)17-16(23)21(5)11-15-19-18-14-7-6-8-22(14)15/h12-13H,6-11H2,1-5H3,(H,17,23)/t13-/m0/s1
• InChIKey: WVUQWSLZMQTKFP-ZDUSSCGKSA-N
• XLogP: 1.34
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.46
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
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-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea (CID 95271451) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea.

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

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea is CC(C)C[C@@H](CN(C)C)NC(=O)N(C)Cc1nnc2n1CCC2.

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

The InChIKey is WVUQWSLZMQTKFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N6O/c1-12(2)9-13(10-20(3)4)17-16(23)21(5)11-15-19-18-14-7-6-8-22(14)15/h12-13H,6-11H2,1-5H3,(H,17,23)/t13-/m0/s1.

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea has a molecular weight of 322.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 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-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea is sourced from PubChem (CID 95271451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).