1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C25H15Cl2F3N6O2S — CID 121429672

IUPAC1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1scnc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H15Cl2F3N6O2S/c26-18-2-1-3-19(27)20(18)21-23(39-13-32-21)34-24(37)33-15-6-4-14(5-7-15)22-31-12-36(35-22)16-8-10-17(11-9-16)38-25(28,29)30/h1-13H,(H2,33,34,37)
InChIKeyHECVLJNWRVOSEY-UHFFFAOYSA-N
MW591.40 g/mol
LogP7.91
Rot. Bonds6

About 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 121429672) has the molecular formula C25H15Cl2F3N6O2S and a molecular weight of 591.40 g/mol. Its IUPAC name is 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID121429672
Molecular FormulaC25H15Cl2F3N6O2S
Molecular Weight591.40 g/mol
Exact Mass590.03
IUPAC Name1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1scnc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H15Cl2F3N6O2S/c26-18-2-1-3-19(27)20(18)21-23(39-13-32-21)34-24(37)33-15-6-4-14(5-7-15)22-31-12-36(35-22)16-8-10-17(11-9-16)38-25(28,29)30/h1-13H,(H2,33,34,37)
InChIKeyHECVLJNWRVOSEY-UHFFFAOYSA-N
XLogP7.91
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 121429672) is 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1scnc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is HECVLJNWRVOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F3N6O2S/c26-18-2-1-3-19(27)20(18)21-23(39-13-32-21)34-24(37)33-15-6-4-14(5-7-15)22-31-12-36(35-22)16-8-10-17(11-9-16)38-25(28,29)30/h1-13H,(H2,33,34,37).
What are the key properties of 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 591.40 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 121429672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).