1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea

C25H24FN5OS — CID 3947802

IUPAC1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H24FN5OS/c1-17-8-14-22(15-9-17)31-23(18(2)27-24(32)28-21-6-4-3-5-7-21)29-30-25(31)33-16-19-10-12-20(26)13-11-19/h3-15,18H,16H2,1-2H3,(H2,27,28,32)
InChIKeyDGQNDNKMQCLQSW-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.89
Rot. Bonds7

About 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea

1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea (PubChem CID 3947802) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
PubChem CID3947802
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H24FN5OS/c1-17-8-14-22(15-9-17)31-23(18(2)27-24(32)28-21-6-4-3-5-7-21)29-30-25(31)33-16-19-10-12-20(26)13-11-19/h3-15,18H,16H2,1-2H3,(H2,27,28,32)
InChIKeyDGQNDNKMQCLQSW-UHFFFAOYSA-N
XLogP5.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 5178658
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
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-(4-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3666577
2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41066288
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-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
ethyl 4-[[(1R)-1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]carbamoylamino]benzoate
CID 93098032

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea (CID 3947802) is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The InChIKey is DGQNDNKMQCLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-17-8-14-22(15-9-17)31-23(18(2)27-24(32)28-21-6-4-3-5-7-21)29-30-25(31)33-16-19-10-12-20(26)13-11-19/h3-15,18H,16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea has a molecular weight of 461.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 3947802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).