1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea

C10H10ClN5OS — CID 970067

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10ClN5OS/c1-17-9-3-2-7(11)4-8(9)14-10(18)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,18)
InChIKeyVMEWXQSDKIPZOL-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.88
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 970067) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID970067
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10ClN5OS/c1-17-9-3-2-7(11)4-8(9)14-10(18)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,18)
InChIKeyVMEWXQSDKIPZOL-UHFFFAOYSA-N
XLogP1.88
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-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

N-(5-chloro-2-methoxyphenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 971074
N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9552045
[(2,4-Dimethoxyphenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 19687017
2-(2,3-dichlorophenyl)-N-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 44453869
1-(2-ethoxyphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 19687026
1-(5-chloro-2-methoxyphenyl)-1H-tetrazole
CID 856074
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
N-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide
CID 15943643
1-(5-chloro-2-methoxyphenyl)-3-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}thiourea
CID 2211400
N-(4-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 91148633
1-(5-Chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17267093

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 970067) is 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is COc1ccc(Cl)cc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is VMEWXQSDKIPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c1-17-9-3-2-7(11)4-8(9)14-10(18)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 283.74 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 970067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).