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

C27H27Cl2N5OS — CID 4305193

IUPAC1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C(C)C)cc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C27H27Cl2N5OS/c1-17(2)20-7-10-22(11-8-20)31-26(35)30-15-25-32-33-27(36-16-19-6-4-5-18(3)13-19)34(25)24-14-21(28)9-12-23(24)29/h4-14,17H,15-16H2,1-3H3,(H2,30,31,35)
InChIKeyMLXYTGBXOBQZMW-UHFFFAOYSA-N
MW540.52 g/mol
LogP7.62
Rot. Bonds8

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

1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 4305193) has the molecular formula C27H27Cl2N5OS and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID4305193
Molecular FormulaC27H27Cl2N5OS
Molecular Weight540.52 g/mol
Exact Mass539.13
IUPAC Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C(C)C)cc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C27H27Cl2N5OS/c1-17(2)20-7-10-22(11-8-20)31-26(35)30-15-25-32-33-27(36-16-19-6-4-5-18(3)13-19)34(25)24-14-21(28)9-12-23(24)29/h4-14,17H,15-16H2,1-3H3,(H2,30,31,35)
InChIKeyMLXYTGBXOBQZMW-UHFFFAOYSA-N
XLogP7.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
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-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 42750501
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 42746916
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 3989437

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (CID 4305193) is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea is Cc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C(C)C)cc3)n2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is MLXYTGBXOBQZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5OS/c1-17(2)20-7-10-22(11-8-20)31-26(35)30-15-25-32-33-27(36-16-19-6-4-5-18(3)13-19)34(25)24-14-21(28)9-12-23(24)29/h4-14,17H,15-16H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea?
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 540.52 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 4305193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).