1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea

C10H9F2N5OS — CID 2370201

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H9F2N5OS/c11-9(12)18-8-3-1-7(2-4-8)15-10(19)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,19)
InChIKeyOCYGDZNVTZAHSC-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.82
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 2370201) has the molecular formula C10H9F2N5OS and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID2370201
Molecular FormulaC10H9F2N5OS
Molecular Weight285.28 g/mol
Exact Mass285.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H9F2N5OS/c11-9(12)18-8-3-1-7(2-4-8)15-10(19)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,19)
InChIKeyOCYGDZNVTZAHSC-UHFFFAOYSA-N
XLogP1.82
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea 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

4-(4-methoxyphenyl)-4H-1,2,4-triazole
CID 659620
1-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 11084390
N-(3,4-dimethoxyphenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 970360
[(2,4-Dimethoxyphenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 19687017
1-(2-ethoxyphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 19687026
1-(3-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819570
3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 2747532
1-(2-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2103176
1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682306
1-(4-Methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
CID 69841078
3-(Fluoromethoxy)-1-(4-methoxyphenyl)-1,2,4-triazole
CID 69841292
3-bromo-1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazole
CID 71209428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea (CID 2370201) is 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea is FC(F)Oc1ccc(NC(=S)Nn2cnnc2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is OCYGDZNVTZAHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5OS/c11-9(12)18-8-3-1-7(2-4-8)15-10(19)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,19).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 285.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 2370201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).