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

C17H18N6O3S — CID 40898654

IUPAC1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
SMILESCSCC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C17H18N6O3S/c1-27-10-8-14(16-21-20-15-7-2-3-9-22(15)16)19-17(24)18-12-5-4-6-13(11-12)23(25)26/h2-7,9,11,14H,8,10H2,1H3,(H2,18,19,24)/t14-/m1/s1
InChIKeyGUZZRWVJLFQCNJ-CQSZACIVSA-N
MW386.44 g/mol
LogP3.25
Rot. Bonds7

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

1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea (PubChem CID 40898654) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
PubChem CID40898654
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
SMILESCSCC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C17H18N6O3S/c1-27-10-8-14(16-21-20-15-7-2-3-9-22(15)16)19-17(24)18-12-5-4-6-13(11-12)23(25)26/h2-7,9,11,14H,8,10H2,1H3,(H2,18,19,24)/t14-/m1/s1
InChIKeyGUZZRWVJLFQCNJ-CQSZACIVSA-N
XLogP3.25
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
methyl 3-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoyl]-5-nitrobenzoate
CID 42921448
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide
CID 71827896
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
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea (CID 40898654) is 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea is CSCC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nnc2ccccn12.
What is the InChIKey of 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea?
The InChIKey is GUZZRWVJLFQCNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-27-10-8-14(16-21-20-15-7-2-3-9-22(15)16)19-17(24)18-12-5-4-6-13(11-12)23(25)26/h2-7,9,11,14H,8,10H2,1H3,(H2,18,19,24)/t14-/m1/s1.
What are the key properties of 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea?
1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea has a molecular weight of 386.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 40898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).