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

C16H17N5OS — CID 95773517

IUPAC1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESCSC[C@@H](NC(=O)Nc1nnc2ccccn12)c1ccccc1
InChIInChI=1S/C16H17N5OS/c1-23-11-13(12-7-3-2-4-8-12)17-16(22)18-15-20-19-14-9-5-6-10-21(14)15/h2-10,13H,11H2,1H3,(H2,17,18,20,22)/t13-/m1/s1
InChIKeyJEOOVLOBBKYRLL-CYBMUJFWSA-N
MW327.41 g/mol
LogP2.96
Rot. Bonds5

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

1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (PubChem CID 95773517) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
PubChem CID95773517
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
SMILESCSC[C@@H](NC(=O)Nc1nnc2ccccn12)c1ccccc1
InChIInChI=1S/C16H17N5OS/c1-23-11-13(12-7-3-2-4-8-12)17-16(22)18-15-20-19-14-9-5-6-10-21(14)15/h2-10,13H,11H2,1H3,(H2,17,18,20,22)/t13-/m1/s1
InChIKeyJEOOVLOBBKYRLL-CYBMUJFWSA-N
XLogP2.96
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2-methylcyclopropyl)-phenylmethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 75494169
1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 95774144
1-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 97225076
(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 51958568
1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 111454047
N-(3-methyl-1-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 43028451
3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 38999513
(2R)-2-methylsulfanyl-N-[(1S)-2-methylsulfanyl-1-phenylethyl]propanamide
CID 97214831
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476181
1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180
2-ethoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)acetamide
CID 53204392
ethyl 2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylamino)acetate
CID 110471107

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The IUPAC name of 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea (CID 95773517) is 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea.
What is the SMILES notation for 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The canonical SMILES for 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is CSC[C@@H](NC(=O)Nc1nnc2ccccn12)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
The InChIKey is JEOOVLOBBKYRLL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-23-11-13(12-7-3-2-4-8-12)17-16(22)18-15-20-19-14-9-5-6-10-21(14)15/h2-10,13H,11H2,1H3,(H2,17,18,20,22)/t13-/m1/s1.
What are the key properties of 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea?
1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea has a molecular weight of 327.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea is sourced from PubChem (CID 95773517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).