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

C16H19F2N5O — CID 97048538

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N5O/c1-10(11-4-5-12(17)13(18)9-11)20-16(24)19-7-6-15-22-21-14-3-2-8-23(14)15/h4-5,9-10H,2-3,6-8H2,1H3,(H2,19,20,24)/t10-/m0/s1
InChIKeyNIYMQAJVUOWCNN-JTQLQIEISA-N
MW335.36 g/mol
LogP2.11
Rot. Bonds5

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

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (PubChem CID 97048538) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
PubChem CID97048538
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N5O/c1-10(11-4-5-12(17)13(18)9-11)20-16(24)19-7-6-15-22-21-14-3-2-8-23(14)15/h4-5,9-10H,2-3,6-8H2,1H3,(H2,19,20,24)/t10-/m0/s1
InChIKeyNIYMQAJVUOWCNN-JTQLQIEISA-N
XLogP2.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (CID 97048538) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is C[C@H](NC(=O)NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The InChIKey is NIYMQAJVUOWCNN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-10(11-4-5-12(17)13(18)9-11)20-16(24)19-7-6-15-22-21-14-3-2-8-23(14)15/h4-5,9-10H,2-3,6-8H2,1H3,(H2,19,20,24)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea has a molecular weight of 335.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97048538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).