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

C22H26ClN5OS — CID 4542461

IUPAC3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea
SMILESCc1ccccc1CSc1nnc(C(C)NC(=O)N(C)C)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C22H26ClN5OS/c1-14-8-6-7-9-17(14)13-30-22-26-25-20(16(3)24-21(29)27(4)5)28(22)19-12-18(23)11-10-15(19)2/h6-12,16H,13H2,1-5H3,(H,24,29)
InChIKeyPUBHHPKWMSFMMD-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.16
Rot. Bonds6

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

3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea (PubChem CID 4542461) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea
PubChem CID4542461
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea
SMILESCc1ccccc1CSc1nnc(C(C)NC(=O)N(C)C)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C22H26ClN5OS/c1-14-8-6-7-9-17(14)13-30-22-26-25-20(16(3)24-21(29)27(4)5)28(22)19-12-18(23)11-10-15(19)2/h6-12,16H,13H2,1-5H3,(H,24,29)
InChIKeyPUBHHPKWMSFMMD-UHFFFAOYSA-N
XLogP5.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5219087
3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3620578
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
CID 3973025
4-bromo-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3952809
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-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4543888
1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea
CID 42660187
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea
CID 42753404
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4649650
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3302940

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea (CID 4542461) is 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea is Cc1ccccc1CSc1nnc(C(C)NC(=O)N(C)C)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea?
The InChIKey is PUBHHPKWMSFMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-14-8-6-7-9-17(14)13-30-22-26-25-20(16(3)24-21(29)27(4)5)28(22)19-12-18(23)11-10-15(19)2/h6-12,16H,13H2,1-5H3,(H,24,29).
What are the key properties of 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea?
3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea has a molecular weight of 444.00 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 4542461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).