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

C24H20F3N5OS — CID 118590129

IUPAC1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
SMILESOCC(NC(=S)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C24H20F3N5OS/c25-24(26,27)18-8-12-20(13-9-18)32-15-28-22(31-32)17-6-10-19(11-7-17)29-23(34)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,34)
InChIKeyLJPIJIVMOKJFLO-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.97
Rot. Bonds6

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

1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (PubChem CID 118590129) has the molecular formula C24H20F3N5OS and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
PubChem CID118590129
Molecular FormulaC24H20F3N5OS
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
SMILESOCC(NC(=S)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C24H20F3N5OS/c25-24(26,27)18-8-12-20(13-9-18)32-15-28-22(31-32)17-6-10-19(11-7-17)29-23(34)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,34)
InChIKeyLJPIJIVMOKJFLO-UHFFFAOYSA-N
XLogP4.97
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590132
1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590189
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
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-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590383
1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675107
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (CID 118590129) is 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.
What is the SMILES notation for 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The canonical SMILES for 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is OCC(NC(=S)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
The InChIKey is LJPIJIVMOKJFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5OS/c25-24(26,27)18-8-12-20(13-9-18)32-15-28-22(31-32)17-6-10-19(11-7-17)29-23(34)30-21(14-33)16-4-2-1-3-5-16/h1-13,15,21,33H,14H2,(H2,29,30,34).
What are the key properties of 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?
1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea has a molecular weight of 483.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is sourced from PubChem (CID 118590129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).