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

C14H19N5OS — CID 53499166

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea (PubChem CID 53499166) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea
• PubChem CID: 53499166
• Molecular Formula: C14H19N5OS
• Molecular Weight: 305.41 g/mol
• Exact Mass: 305.13
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea
• SMILES: CN(Cc1nnc2n1CCC2)C(=O)NCCc1ccsc1
• InChI: InChI=1S/C14H19N5OS/c1-18(9-13-17-16-12-3-2-7-19(12)13)14(20)15-6-4-11-5-8-21-10-11/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,20)
• InChIKey: NSGIVAWNRSIAIW-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.41
LogP ≤ 5	1.67
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)-1-methyl-3-(2-thiophen-3-ylethyl)urea?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea (CID 53499166) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea.

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

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea is CN(Cc1nnc2n1CCC2)C(=O)NCCc1ccsc1.

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

The InChIKey is NSGIVAWNRSIAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-18(9-13-17-16-12-3-2-7-19(12)13)14(20)15-6-4-11-5-8-21-10-11/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,20).

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 305.41 g/mol, XLogP of 1.67, 5 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)-1-methyl-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 53499166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).