1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C18H21N5OS — CID 42476181

IUPAC1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)c1nnc2ccccn12
InChIInChI=1S/C18H21N5OS/c1-13-6-5-7-14(12-13)19-18(24)20-15(9-11-25-2)17-22-21-16-8-3-4-10-23(16)17/h3-8,10,12,15H,9,11H2,1-2H3,(H2,19,20,24)/t15-/m0/s1
InChIKeyHBZTXCWDSUKWNZ-HNNXBMFYSA-N
MW355.47 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 42476181) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID42476181
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)c1nnc2ccccn12
InChIInChI=1S/C18H21N5OS/c1-13-6-5-7-14(12-13)19-18(24)20-15(9-11-25-2)17-22-21-16-8-3-4-10-23(16)17/h3-8,10,12,15H,9,11H2,1-2H3,(H2,19,20,24)/t15-/m0/s1
InChIKeyHBZTXCWDSUKWNZ-HNNXBMFYSA-N
XLogP3.65
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea with MolForge

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Related Compounds

1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180
1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
CID 40898654
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide
CID 55940462
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55453539
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55444841

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 42476181) is 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is CSCC[C@H](NC(=O)Nc1cccc(C)c1)c1nnc2ccccn12.
What is the InChIKey of 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is HBZTXCWDSUKWNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-6-5-7-14(12-13)19-18(24)20-15(9-11-25-2)17-22-21-16-8-3-4-10-23(16)17/h3-8,10,12,15H,9,11H2,1-2H3,(H2,19,20,24)/t15-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 355.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 42476181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).