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

C15H15N5S — CID 9215691

IUPAC1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H15N5S/c1-11-5-7-12(8-6-11)17-15(21)16-10-14-19-18-13-4-2-3-9-20(13)14/h2-9H,10H2,1H3,(H2,16,17,21)
InChIKeyWISWFHPSFXKSLA-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.52
Rot. Bonds3

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

1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (PubChem CID 9215691) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
PubChem CID9215691
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H15N5S/c1-11-5-7-12(8-6-11)17-15(21)16-10-14-19-18-13-4-2-3-9-20(13)14/h2-9H,10H2,1H3,(H2,16,17,21)
InChIKeyWISWFHPSFXKSLA-UHFFFAOYSA-N
XLogP2.52
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215788
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215710
2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 40709598
1-(3,4-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 51290333
(E)-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 17439947
2-fluoro-4-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 79781563
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 46448914
(3R)-3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 27840794
tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
CID 9474241
3-[(4-methylphenyl)sulfonylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9021108
3-(phenylcarbamoylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9451649

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (CID 9215691) is 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is Cc1ccc(NC(=S)NCc2nnc3ccccn23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The InChIKey is WISWFHPSFXKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-5-7-12(8-6-11)17-15(21)16-10-14-19-18-13-4-2-3-9-20(13)14/h2-9H,10H2,1H3,(H2,16,17,21).
What are the key properties of 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea has a molecular weight of 297.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 9215691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).