1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea

C18H17ClN6O2S — CID 2813702

IUPAC1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17ClN6O2S/c1-25-16(12-5-3-2-4-6-12)22-24-18(25)28-11-15(26)21-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,21,26)(H2,20,23,27)
InChIKeyNYWJBDPIJAUVAY-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea

1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea (PubChem CID 2813702) has the molecular formula C18H17ClN6O2S and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
PubChem CID2813702
Molecular FormulaC18H17ClN6O2S
Molecular Weight416.89 g/mol
Exact Mass416.08
IUPAC Name1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17ClN6O2S/c1-25-16(12-5-3-2-4-6-12)22-24-18(25)28-11-15(26)21-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,21,26)(H2,20,23,27)
InChIKeyNYWJBDPIJAUVAY-UHFFFAOYSA-N
XLogP3.08
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea 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-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46618872
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
CID 110189495
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6798572
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41112242
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea (CID 2813702) is 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea is Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea?
The InChIKey is NYWJBDPIJAUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S/c1-25-16(12-5-3-2-4-6-12)22-24-18(25)28-11-15(26)21-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,21,26)(H2,20,23,27).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea?
1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea has a molecular weight of 416.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea is sourced from PubChem (CID 2813702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).