1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea

C18H26N6O3S — CID 112840002

IUPAC1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)n1CC(C)C
InChIInChI=1S/C18H26N6O3S/c1-12(2)11-23-16(21-22-18(23)28-4)6-5-9-19-17(25)20-14-7-8-15(24(26)27)13(3)10-14/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,19,20,25)
InChIKeyHVVPTWYKMRDROR-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.63
Rot. Bonds9

About 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea

1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea (PubChem CID 112840002) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
PubChem CID112840002
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)n1CC(C)C
InChIInChI=1S/C18H26N6O3S/c1-12(2)11-23-16(21-22-18(23)28-4)6-5-9-19-17(25)20-14-7-8-15(24(26)27)13(3)10-14/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,19,20,25)
InChIKeyHVVPTWYKMRDROR-UHFFFAOYSA-N
XLogP3.63
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
CID 8600224
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
CID 134056799
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 60600916
1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea (CID 112840002) is 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea is CSc1nnc(CCCNC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)n1CC(C)C.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
The InChIKey is HVVPTWYKMRDROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-12(2)11-23-16(21-22-18(23)28-4)6-5-9-19-17(25)20-14-7-8-15(24(26)27)13(3)10-14/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,19,20,25).
What are the key properties of 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea?
1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea has a molecular weight of 406.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea is sourced from PubChem (CID 112840002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).