1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea

C25H22Cl3N5OS — CID 3439400

IUPAC1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)Nc2c(Cl)cccc2Cl)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C25H22Cl3N5OS/c1-15-6-3-4-7-17(15)14-35-25-32-31-22(33(25)21-12-18(26)11-10-16(21)2)13-29-24(34)30-23-19(27)8-5-9-20(23)28/h3-12H,13-14H2,1-2H3,(H2,29,30,34)
InChIKeyUFMUXDZTPRGEJM-UHFFFAOYSA-N
MW546.91 g/mol
LogP7.46
Rot. Bonds7

About 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea

1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea (PubChem CID 3439400) has the molecular formula C25H22Cl3N5OS and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
PubChem CID3439400
Molecular FormulaC25H22Cl3N5OS
Molecular Weight546.91 g/mol
Exact Mass545.06
IUPAC Name1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)Nc2c(Cl)cccc2Cl)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C25H22Cl3N5OS/c1-15-6-3-4-7-17(15)14-35-25-32-31-22(33(25)21-12-18(26)11-10-16(21)2)13-29-24(34)30-23-19(27)8-5-9-20(23)28/h3-12H,13-14H2,1-2H3,(H2,29,30,34)
InChIKeyUFMUXDZTPRGEJM-UHFFFAOYSA-N
XLogP7.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
CID 1065859
1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4290808
1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3464477
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-ethylphenyl)urea
CID 42756471
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea
CID 42753414
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746993
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
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-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea?
The IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea (CID 3439400) is 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea is Cc1ccccc1CSc1nnc(CNC(=O)Nc2c(Cl)cccc2Cl)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea?
The InChIKey is UFMUXDZTPRGEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N5OS/c1-15-6-3-4-7-17(15)14-35-25-32-31-22(33(25)21-12-18(26)11-10-16(21)2)13-29-24(34)30-23-19(27)8-5-9-20(23)28/h3-12H,13-14H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea?
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea has a molecular weight of 546.91 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea is sourced from PubChem (CID 3439400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).