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

C26H18ClF3N6O2S — CID 160902281

IUPAC1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H18ClF3N6O2S/c1-15-3-2-4-20(27)21(15)22-24(39-14-32-22)34-25(37)33-17-7-5-16(6-8-17)23-31-13-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37)
InChIKeyBJEJAVHTXFCMHN-UHFFFAOYSA-N
MW570.98 g/mol
LogP7.56
Rot. Bonds6

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

1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 160902281) has the molecular formula C26H18ClF3N6O2S and a molecular weight of 570.98 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylphenyl)-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-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID160902281
Molecular FormulaC26H18ClF3N6O2S
Molecular Weight570.98 g/mol
Exact Mass570.09
IUPAC Name1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H18ClF3N6O2S/c1-15-3-2-4-20(27)21(15)22-24(39-14-32-22)34-25(37)33-17-7-5-16(6-8-17)23-31-13-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37)
InChIKeyBJEJAVHTXFCMHN-UHFFFAOYSA-N
XLogP7.56
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylphenyl)-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-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 160902281) is 1-[4-(2-chloro-6-methylphenyl)-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-chloro-6-methylphenyl)-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-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(Cl)c1-c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is BJEJAVHTXFCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O2S/c1-15-3-2-4-20(27)21(15)22-24(39-14-32-22)34-25(37)33-17-7-5-16(6-8-17)23-31-13-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37).
What are the key properties of 1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 570.98 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methylphenyl)-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 160902281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).