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

C17H15ClFN5OS — CID 17267093

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15ClFN5OS/c1-25-15-7-4-12(18)8-14(15)21-17(26)22-16-20-10-24(23-16)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3,(H2,21,22,23,26)
InChIKeyIABFYCZNJCLLNX-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.94
Rot. Bonds5

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

1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 17267093) has the molecular formula C17H15ClFN5OS and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID17267093
Molecular FormulaC17H15ClFN5OS
Molecular Weight391.86 g/mol
Exact Mass391.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15ClFN5OS/c1-25-15-7-4-12(18)8-14(15)21-17(26)22-16-20-10-24(23-16)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3,(H2,21,22,23,26)
InChIKeyIABFYCZNJCLLNX-UHFFFAOYSA-N
XLogP3.94
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.94
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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea (CID 17267093) is 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is COc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is IABFYCZNJCLLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5OS/c1-25-15-7-4-12(18)8-14(15)21-17(26)22-16-20-10-24(23-16)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 391.86 g/mol, XLogP of 3.94, 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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 17267093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).