1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea

C23H18Cl2FN5OS — CID 4517731

IUPAC1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1cccc(F)c1
InChIInChI=1S/C23H18Cl2FN5OS/c24-16-9-10-19(25)20(11-16)31-21(13-27-22(32)28-18-8-4-7-17(26)12-18)29-30-23(31)33-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,27,28,32)
InChIKeyNDNCOHZQDLTYME-UHFFFAOYSA-N
MW502.40 g/mol
LogP6.33
Rot. Bonds7

About 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 4517731) has the molecular formula C23H18Cl2FN5OS and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID4517731
Molecular FormulaC23H18Cl2FN5OS
Molecular Weight502.40 g/mol
Exact Mass501.06
IUPAC Name1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1cccc(F)c1
InChIInChI=1S/C23H18Cl2FN5OS/c24-16-9-10-19(25)20(11-16)31-21(13-27-22(32)28-18-8-4-7-17(26)12-18)29-30-23(31)33-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,27,28,32)
InChIKeyNDNCOHZQDLTYME-UHFFFAOYSA-N
XLogP6.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 42750501
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea (CID 4517731) is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea is O=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1cccc(F)c1.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is NDNCOHZQDLTYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5OS/c24-16-9-10-19(25)20(11-16)31-21(13-27-22(32)28-18-8-4-7-17(26)12-18)29-30-23(31)33-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,27,28,32).
What are the key properties of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 502.40 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 4517731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).