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

C25H24ClN5OS — CID 42747004

IUPAC1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESCc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C25H24ClN5OS/c1-17-7-6-8-19(13-17)16-33-25-30-29-23(31(25)22-14-20(26)12-11-18(22)2)15-27-24(32)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H2,27,28,32)
InChIKeyUNAATAPYMQRFEI-UHFFFAOYSA-N
MW478.02 g/mol
LogP6.15
Rot. Bonds7

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

1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea (PubChem CID 42747004) has the molecular formula C25H24ClN5OS and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
PubChem CID42747004
Molecular FormulaC25H24ClN5OS
Molecular Weight478.02 g/mol
Exact Mass477.14
IUPAC Name1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESCc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C25H24ClN5OS/c1-17-7-6-8-19(13-17)16-33-25-30-29-23(31(25)22-14-20(26)12-11-18(22)2)15-27-24(32)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H2,27,28,32)
InChIKeyUNAATAPYMQRFEI-UHFFFAOYSA-N
XLogP6.15
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea with MolForge

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Related Compounds

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
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-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
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-[(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-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4290808
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea (CID 42747004) is 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea is Cc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The InChIKey is UNAATAPYMQRFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS/c1-17-7-6-8-19(13-17)16-33-25-30-29-23(31(25)22-14-20(26)12-11-18(22)2)15-27-24(32)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea has a molecular weight of 478.02 g/mol, XLogP of 6.15, 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-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 42747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).