1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea

C18H15ClF3N5OS — CID 2211400

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15ClF3N5OS/c1-28-15-6-5-13(19)8-14(15)24-17(29)25-16-23-10-27(26-16)9-11-3-2-4-12(7-11)18(20,21)22/h2-8,10H,9H2,1H3,(H2,24,25,26,29)
InChIKeyLZPRGRZEGCXKGX-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.82
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 2211400) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID2211400
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15ClF3N5OS/c1-28-15-6-5-13(19)8-14(15)24-17(29)25-16-23-10-27(26-16)9-11-3-2-4-12(7-11)18(20,21)22/h2-8,10H,9H2,1H3,(H2,24,25,26,29)
InChIKeyLZPRGRZEGCXKGX-UHFFFAOYSA-N
XLogP4.82
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (CID 2211400) is 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is COc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is LZPRGRZEGCXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c1-28-15-6-5-13(19)8-14(15)24-17(29)25-16-23-10-27(26-16)9-11-3-2-4-12(7-11)18(20,21)22/h2-8,10H,9H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 441.87 g/mol, XLogP of 4.82, 5 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-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 2211400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).