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

C13H12ClF3N6O2S — CID 110189495

IUPAC1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N6O2S/c1-23-10(13(15,16)17)20-22-12(23)26-6-9(24)19-21-11(25)18-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H,19,24)(H2,18,21,25)
InChIKeyFOEOSOAVHKXJOV-UHFFFAOYSA-N
MW408.79 g/mol
LogP2.43
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea (PubChem CID 110189495) has the molecular formula C13H12ClF3N6O2S and a molecular weight of 408.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
PubChem CID110189495
Molecular FormulaC13H12ClF3N6O2S
Molecular Weight408.79 g/mol
Exact Mass408.04
IUPAC Name1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N6O2S/c1-23-10(13(15,16)17)20-22-12(23)26-6-9(24)19-21-11(25)18-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H,19,24)(H2,18,21,25)
InChIKeyFOEOSOAVHKXJOV-UHFFFAOYSA-N
XLogP2.43
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 52.43
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-(trifluoromethyl)-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

1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
CID 2813702
N-[4-(cyanomethyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8953801
N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2470683
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 47158205
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894408
3-methyl-N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 4793081
N-(9,10-dioxoanthracen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4306158
N-(4-chlorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468421
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164269
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2458518
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857472
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea (CID 110189495) is 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea is Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea?
The InChIKey is FOEOSOAVHKXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N6O2S/c1-23-10(13(15,16)17)20-22-12(23)26-6-9(24)19-21-11(25)18-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H,19,24)(H2,18,21,25).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea?
1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea has a molecular weight of 408.79 g/mol, XLogP of 2.43, 4 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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea is sourced from PubChem (CID 110189495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).