1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

C24H20F3N5O2S — CID 118590132

IUPAC1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
SMILESOC[C@H](NC(=S)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C24H20F3N5O2S/c25-24(26,27)34-20-12-10-19(11-13-20)32-15-28-22(31-32)17-6-8-18(9-7-17)29-23(35)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,35)/t21-/m0/s1
InChIKeyISLNYRJBUGWXKI-NRFANRHFSA-N
MW499.52 g/mol
LogP4.85
Rot. Bonds7

About 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (PubChem CID 118590132) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
PubChem CID118590132
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
SMILESOC[C@H](NC(=S)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C24H20F3N5O2S/c25-24(26,27)34-20-12-10-19(11-13-20)32-15-28-22(31-32)17-6-8-18(9-7-17)29-23(35)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,35)/t21-/m0/s1
InChIKeyISLNYRJBUGWXKI-NRFANRHFSA-N
XLogP4.85
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590189
1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590129
O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
CID 118675185
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675107
1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590383
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 145004898
1-[(2-ethylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487877
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The IUPAC name of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (CID 118590132) is 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The canonical SMILES for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is OC[C@H](NC(=S)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1.
What is the InChIKey of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The InChIKey is ISLNYRJBUGWXKI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c25-24(26,27)34-20-12-10-19(11-13-20)32-15-28-22(31-32)17-6-8-18(9-7-17)29-23(35)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,35)/t21-/m0/s1.
What are the key properties of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea has a molecular weight of 499.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is sourced from PubChem (CID 118590132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).