1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea

C31H26ClF2N5OS — CID 3531073

IUPAC1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C31H26ClF2N5OS/c1-20-10-13-23(32)17-28(20)39-29(37-38-31(39)41-19-22-11-14-24(33)15-12-22)27(16-21-6-3-2-4-7-21)36-30(40)35-26-9-5-8-25(34)18-26/h2-15,17-18,27H,16,19H2,1H3,(H2,35,36,40)
InChIKeyWMTWHDXCBBYWSN-UHFFFAOYSA-N
MW590.10 g/mol
LogP7.91
Rot. Bonds9

About 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 3531073) has the molecular formula C31H26ClF2N5OS and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID3531073
Molecular FormulaC31H26ClF2N5OS
Molecular Weight590.10 g/mol
Exact Mass589.15
IUPAC Name1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C31H26ClF2N5OS/c1-20-10-13-23(32)17-28(20)39-29(37-38-31(39)41-19-22-11-14-24(33)15-12-22)27(16-21-6-3-2-4-7-21)36-30(40)35-26-9-5-8-25(34)18-26/h2-15,17-18,27H,16,19H2,1H3,(H2,35,36,40)
InChIKeyWMTWHDXCBBYWSN-UHFFFAOYSA-N
XLogP7.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
CID 42746848
1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 5200946
4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 42746747
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 3993598
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 42746748
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 3964963
1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
CID 5136955
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 3531073) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea is Cc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is WMTWHDXCBBYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5OS/c1-20-10-13-23(32)17-28(20)39-29(37-38-31(39)41-19-22-11-14-24(33)15-12-22)27(16-21-6-3-2-4-7-21)36-30(40)35-26-9-5-8-25(34)18-26/h2-15,17-18,27H,16,19H2,1H3,(H2,35,36,40).
What are the key properties of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 590.10 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 3531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).