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

C16H17N7O — CID 118782413

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea (PubChem CID 118782413) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea
• PubChem CID: 118782413
• Molecular Formula: C16H17N7O
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.15
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea
• SMILES: Cc1cc2c(NC(=O)NCc3nnc4n3CCC4)cccc2nn1
• InChI: InChI=1S/C16H17N7O/c1-10-8-11-12(4-2-5-13(11)20-19-10)18-16(24)17-9-15-22-21-14-6-3-7-23(14)15/h2,4-5,8H,3,6-7,9H2,1H3,(H2,17,18,24)
• InChIKey: XESLZMSNDHHCCJ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-methylcinnolin-5-yl)urea?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea (CID 118782413) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea.

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

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3nnc4n3CCC4)cccc2nn1.

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

The InChIKey is XESLZMSNDHHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-10-8-11-12(4-2-5-13(11)20-19-10)18-16(24)17-9-15-22-21-14-6-3-7-23(14)15/h2,4-5,8H,3,6-7,9H2,1H3,(H2,17,18,24).

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea has a molecular weight of 323.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylcinnolin-5-yl)urea is sourced from PubChem (CID 118782413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).