1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

C17H12ClF4N5S — CID 2210534

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(Cn2cnc(NC(=S)Nc3cccc(C(F)(F)F)c3)n2)c(Cl)c1
InChIInChI=1S/C17H12ClF4N5S/c18-14-7-12(19)5-4-10(14)8-27-9-23-15(26-27)25-16(28)24-13-3-1-2-11(6-13)17(20,21)22/h1-7,9H,8H2,(H2,24,25,26,28)
InChIKeyLZYDOVCVZBLHQS-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.95
Rot. Bonds4

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2210534) has the molecular formula C17H12ClF4N5S and a molecular weight of 429.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2210534
Molecular FormulaC17H12ClF4N5S
Molecular Weight429.83 g/mol
Exact Mass429.04
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(Cn2cnc(NC(=S)Nc3cccc(C(F)(F)F)c3)n2)c(Cl)c1
InChIInChI=1S/C17H12ClF4N5S/c18-14-7-12(19)5-4-10(14)8-27-9-23-15(26-27)25-16(28)24-13-3-1-2-11(6-13)17(20,21)22/h1-7,9H,8H2,(H2,24,25,26,28)
InChIKeyLZYDOVCVZBLHQS-UHFFFAOYSA-N
XLogP4.95
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2210534) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is Fc1ccc(Cn2cnc(NC(=S)Nc3cccc(C(F)(F)F)c3)n2)c(Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LZYDOVCVZBLHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5S/c18-14-7-12(19)5-4-10(14)8-27-9-23-15(26-27)25-16(28)24-13-3-1-2-11(6-13)17(20,21)22/h1-7,9H,8H2,(H2,24,25,26,28).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 429.83 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2210534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).