1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea

C15H13F2N5OS — CID 9215788

IUPAC1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H13F2N5OS/c16-14(17)23-11-6-4-10(5-7-11)19-15(24)18-9-13-21-20-12-3-1-2-8-22(12)13/h1-8,14H,9H2,(H2,18,19,24)
InChIKeyLIUNRLWUVLYTQH-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (PubChem CID 9215788) has the molecular formula C15H13F2N5OS and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
PubChem CID9215788
Molecular FormulaC15H13F2N5OS
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H13F2N5OS/c16-14(17)23-11-6-4-10(5-7-11)19-15(24)18-9-13-21-20-12-3-1-2-8-22(12)13/h1-8,14H,9H2,(H2,18,19,24)
InChIKeyLIUNRLWUVLYTQH-UHFFFAOYSA-N
XLogP2.82
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215691
N-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2613279
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
N-[[4-(difluoromethoxy)phenyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 42919850
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215710
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519
(2R)-2-(4-tert-butylphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 40987219
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
2-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021173

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (CID 9215788) is 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is FC(F)Oc1ccc(NC(=S)NCc2nnc3ccccn23)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The InChIKey is LIUNRLWUVLYTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5OS/c16-14(17)23-11-6-4-10(5-7-11)19-15(24)18-9-13-21-20-12-3-1-2-8-22(12)13/h1-8,14H,9H2,(H2,18,19,24).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea has a molecular weight of 349.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 9215788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).