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

C18H22FN5O — CID 75378326

IUPAC1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-13(4-6-14)18(8-9-18)12-21-17(25)20-10-7-16-23-22-15-2-1-11-24(15)16/h3-6H,1-2,7-12H2,(H2,20,21,25)
InChIKeyCEJFCACNNFUGAB-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.94
Rot. Bonds6

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

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (PubChem CID 75378326) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
PubChem CID75378326
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NCCc1nnc2n1CCC2)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-13(4-6-14)18(8-9-18)12-21-17(25)20-10-7-16-23-22-15-2-1-11-24(15)16/h3-6H,1-2,7-12H2,(H2,20,21,25)
InChIKeyCEJFCACNNFUGAB-UHFFFAOYSA-N
XLogP1.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (CID 75378326) is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is O=C(NCCc1nnc2n1CCC2)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The InChIKey is CEJFCACNNFUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-14-5-3-13(4-6-14)18(8-9-18)12-21-17(25)20-10-7-16-23-22-15-2-1-11-24(15)16/h3-6H,1-2,7-12H2,(H2,20,21,25).
What are the key properties of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea has a molecular weight of 343.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 75378326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).