1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

C9H7ClFN5S — CID 844263

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccc(NC(=S)Nn2cnnc2)cc1Cl
InChIInChI=1S/C9H7ClFN5S/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyMZIOLMIOJILMIQ-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.01
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 844263) has the molecular formula C9H7ClFN5S and a molecular weight of 271.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID844263
Molecular FormulaC9H7ClFN5S
Molecular Weight271.71 g/mol
Exact Mass271.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccc(NC(=S)Nn2cnnc2)cc1Cl
InChIInChI=1S/C9H7ClFN5S/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyMZIOLMIOJILMIQ-UHFFFAOYSA-N
XLogP2.01
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
1-(3,4-dichlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 816658
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819493
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
1-(3-chloro-2-methylphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 718001
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 2209316
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2392338
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 19687016

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 844263) is 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is Fc1ccc(NC(=S)Nn2cnnc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is MZIOLMIOJILMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5S/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 271.71 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 844263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).