1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea

C13H12F3N5O — CID 99631930

IUPAC1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)N[C@@H]1CCc2ncnn2C1
InChIInChI=1S/C13H12F3N5O/c14-8-3-10(16)11(4-9(8)15)20-13(22)19-7-1-2-12-17-6-18-21(12)5-7/h3-4,6-7H,1-2,5H2,(H2,19,20,22)/t7-/m1/s1
InChIKeyNVRCMZNDKPOYSI-SSDOTTSWSA-N
MW311.27 g/mol
LogP1.83
Rot. Bonds2

About 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea

1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 99631930) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID99631930
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)N[C@@H]1CCc2ncnn2C1
InChIInChI=1S/C13H12F3N5O/c14-8-3-10(16)11(4-9(8)15)20-13(22)19-7-1-2-12-17-6-18-21(12)5-7/h3-4,6-7H,1-2,5H2,(H2,19,20,22)/t7-/m1/s1
InChIKeyNVRCMZNDKPOYSI-SSDOTTSWSA-N
XLogP1.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-5-methoxyphenyl)-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 99633384
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86804711
1-(3-chloro-5-fluorophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86804730
1-(2-fluoro-6-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 119034653
1-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 75512170
1-(2-propan-2-ylsulfanylphenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86800724
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 99631296
1-(5-methyl-2-pyridinyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86804769
1-(3-phenyl-1,2-thiazol-4-yl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 126831651
1-(2,2-difluoro-1-phenylethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 127265980
1-[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 129482090
1-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 99632749

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea (CID 99631930) is 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1cc(F)c(F)cc1F)N[C@@H]1CCc2ncnn2C1.
What is the InChIKey of 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is NVRCMZNDKPOYSI-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12F3N5O/c14-8-3-10(16)11(4-9(8)15)20-13(22)19-7-1-2-12-17-6-18-21(12)5-7/h3-4,6-7H,1-2,5H2,(H2,19,20,22)/t7-/m1/s1.
What are the key properties of 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 311.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 99631930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).