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

C17H20FN5O — CID 71930202

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1nnc2n1CCC2)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H20FN5O/c18-13-4-1-3-12(9-13)17(6-7-17)11-20-16(24)19-10-15-22-21-14-5-2-8-23(14)15/h1,3-4,9H,2,5-8,10-11H2,(H2,19,20,24)
InChIKeyGUJORGUDPHFOLB-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.89
Rot. Bonds5

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea (PubChem CID 71930202) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea
PubChem CID71930202
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1nnc2n1CCC2)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H20FN5O/c18-13-4-1-3-12(9-13)17(6-7-17)11-20-16(24)19-10-15-22-21-14-5-2-8-23(14)15/h1,3-4,9H,2,5-8,10-11H2,(H2,19,20,24)
InChIKeyGUJORGUDPHFOLB-UHFFFAOYSA-N
XLogP1.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea (CID 71930202) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea is O=C(NCc1nnc2n1CCC2)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea?
The InChIKey is GUJORGUDPHFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-13-4-1-3-12(9-13)17(6-7-17)11-20-16(24)19-10-15-22-21-14-5-2-8-23(14)15/h1,3-4,9H,2,5-8,10-11H2,(H2,19,20,24).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea has a molecular weight of 329.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[[1-(3-fluorophenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 71930202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).