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

C17H25N5OS — CID 56810307

IUPAC1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
SMILESCSc1nnc(CCCNC(=O)Nc2ccccc2)n1CC(C)C
InChIInChI=1S/C17H25N5OS/c1-13(2)12-22-15(20-21-17(22)24-3)10-7-11-18-16(23)19-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,18,19,23)
InChIKeyFYQDYYCIAHWTGX-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.41
Rot. Bonds8

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

1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea (PubChem CID 56810307) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
PubChem CID56810307
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
SMILESCSc1nnc(CCCNC(=O)Nc2ccccc2)n1CC(C)C
InChIInChI=1S/C17H25N5OS/c1-13(2)12-22-15(20-21-17(22)24-3)10-7-11-18-16(23)19-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,18,19,23)
InChIKeyFYQDYYCIAHWTGX-UHFFFAOYSA-N
XLogP3.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-(3-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
CID 112840002
2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
1-(furan-2-ylmethyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
CID 134056799
1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
CID 8600224
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
CID 78810279
4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea (CID 56810307) is 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea is CSc1nnc(CCCNC(=O)Nc2ccccc2)n1CC(C)C.
What is the InChIKey of 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea?
The InChIKey is FYQDYYCIAHWTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-13(2)12-22-15(20-21-17(22)24-3)10-7-11-18-16(23)19-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea?
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea has a molecular weight of 347.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea is sourced from PubChem (CID 56810307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).