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

C28H30ClN5O2S — CID 4556770

IUPAC1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C28H30ClN5O2S/c1-5-36-24-13-11-23(12-14-24)31-27(35)30-20(4)26-32-33-28(37-17-21-8-6-7-18(2)15-21)34(26)25-16-22(29)10-9-19(25)3/h6-16,20H,5,17H2,1-4H3,(H2,30,31,35)
InChIKeyGOVJGQXNNYPKAE-UHFFFAOYSA-N
MW536.10 g/mol
LogP7.11
Rot. Bonds9

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea (PubChem CID 4556770) has the molecular formula C28H30ClN5O2S and a molecular weight of 536.10 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
PubChem CID4556770
Molecular FormulaC28H30ClN5O2S
Molecular Weight536.10 g/mol
Exact Mass535.18
IUPAC Name1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C28H30ClN5O2S/c1-5-36-24-13-11-23(12-14-24)31-27(35)30-20(4)26-32-33-28(37-17-21-8-6-7-18(2)15-21)34(26)25-16-22(29)10-9-19(25)3/h6-16,20H,5,17H2,1-4H3,(H2,30,31,35)
InChIKeyGOVJGQXNNYPKAE-UHFFFAOYSA-N
XLogP7.11
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea
CID 3574995
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855
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-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 42753419
1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746817
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 42746857
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
CID 5136955
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
CID 42746848
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
CID 42746189
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
CID 3973025
3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
CID 42746191

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea (CID 4556770) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is GOVJGQXNNYPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2S/c1-5-36-24-13-11-23(12-14-24)31-27(35)30-20(4)26-32-33-28(37-17-21-8-6-7-18(2)15-21)34(26)25-16-22(29)10-9-19(25)3/h6-16,20H,5,17H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea?
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 536.10 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 4556770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).