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

C21H24ClN5OS — CID 1065859

IUPAC1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nnc(SCc2ccccc2C)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C21H24ClN5OS/c1-4-23-20(28)24-12-19-25-26-21(29-13-16-8-6-5-7-14(16)2)27(19)18-11-17(22)10-9-15(18)3/h5-11H,4,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyMWBAJQUDSDBJKX-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.65
Rot. Bonds7

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

1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea (PubChem CID 1065859) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
PubChem CID1065859
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nnc(SCc2ccccc2C)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C21H24ClN5OS/c1-4-23-20(28)24-12-19-25-26-21(29-13-16-8-6-5-7-14(16)2)27(19)18-11-17(22)10-9-15(18)3/h5-11H,4,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyMWBAJQUDSDBJKX-UHFFFAOYSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-ethylphenyl)urea
CID 42756471
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
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-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4290808
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587

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-ethylurea?
The IUPAC name of 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea (CID 1065859) is 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea is CCNC(=O)NCc1nnc(SCc2ccccc2C)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-ethylurea?
The InChIKey is MWBAJQUDSDBJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-4-23-20(28)24-12-19-25-26-21(29-13-16-8-6-5-7-14(16)2)27(19)18-11-17(22)10-9-15(18)3/h5-11H,4,12-13H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea?
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea has a molecular weight of 429.98 g/mol, XLogP of 4.65, 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-ethylurea is sourced from PubChem (CID 1065859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).