2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate

C14H13F3N4O2 — CID 47002274

IUPAC2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate
SMILESO=C(Nc1cccc(-c2nnc3n2CCC3)c1)OCC(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)8-23-13(22)18-10-4-1-3-9(7-10)12-20-19-11-5-2-6-21(11)12/h1,3-4,7H,2,5-6,8H2,(H,18,22)
InChIKeyOEHDTJUFJSZOEJ-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.00
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate

2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate (PubChem CID 47002274) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate
PubChem CID47002274
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate
SMILESO=C(Nc1cccc(-c2nnc3n2CCC3)c1)OCC(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)8-23-13(22)18-10-4-1-3-9(7-10)12-20-19-11-5-2-6-21(11)12/h1,3-4,7H,2,5-6,8H2,(H,18,22)
InChIKeyOEHDTJUFJSZOEJ-UHFFFAOYSA-N
XLogP3.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea
CID 47039228
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267537
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate (CID 47002274) is 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate is O=C(Nc1cccc(-c2nnc3n2CCC3)c1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate?
The InChIKey is OEHDTJUFJSZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)8-23-13(22)18-10-4-1-3-9(7-10)12-20-19-11-5-2-6-21(11)12/h1,3-4,7H,2,5-6,8H2,(H,18,22).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate?
2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate has a molecular weight of 326.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]carbamate is sourced from PubChem (CID 47002274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).