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

C26H23ClF3N5O2S — CID 3968206

IUPAC1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3C(F)(F)F)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C26H23ClF3N5O2S/c1-16-10-11-18(27)13-22(16)35-23(33-34-25(35)38-15-17-6-5-7-19(12-17)37-2)14-31-24(36)32-21-9-4-3-8-20(21)26(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,32,36)
InChIKeyAXMLZXXBJQRVOY-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.87
Rot. Bonds8

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

1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3968206) has the molecular formula C26H23ClF3N5O2S and a molecular weight of 562.02 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3968206
Molecular FormulaC26H23ClF3N5O2S
Molecular Weight562.02 g/mol
Exact Mass561.12
IUPAC Name1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3C(F)(F)F)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C26H23ClF3N5O2S/c1-16-10-11-18(27)13-22(16)35-23(33-34-25(35)38-15-17-6-5-7-19(12-17)37-2)14-31-24(36)32-21-9-4-3-8-20(21)26(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,32,36)
InChIKeyAXMLZXXBJQRVOY-UHFFFAOYSA-N
XLogP6.87
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 4643351
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide
CID 4992053
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3968206) is 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3C(F)(F)F)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AXMLZXXBJQRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2S/c1-16-10-11-18(27)13-22(16)35-23(33-34-25(35)38-15-17-6-5-7-19(12-17)37-2)14-31-24(36)32-21-9-4-3-8-20(21)26(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 562.02 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3968206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).