(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

C27H28F3N5O2S — CID 159226599

IUPAC(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.COc1ccc(NC(N)=S)c(C)c1
InChIInChI=1S/C18H16F3N3O.C9H12N2OS/c1-2-3-13-4-6-14(7-5-13)17-22-12-24(23-17)15-8-10-16(11-9-15)25-18(19,20)21;1-6-5-7(12-2)3-4-8(6)11-9(10)13/h4-12H,2-3H2,1H3;3-5H,1-2H3,(H3,10,11,13)
InChIKeyKSJCMQNWVKNERK-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.44
Rot. Bonds7

About (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 159226599) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID159226599
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC Name(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.COc1ccc(NC(N)=S)c(C)c1
InChIInChI=1S/C18H16F3N3O.C9H12N2OS/c1-2-3-13-4-6-14(7-5-13)17-22-12-24(23-17)15-8-10-16(11-9-15)25-18(19,20)21;1-6-5-7(12-2)3-4-8(6)11-9(10)13/h4-12H,2-3H2,1H3;3-5H,1-2H3,(H3,10,11,13)
InChIKeyKSJCMQNWVKNERK-UHFFFAOYSA-N
XLogP6.44
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 159226599) is (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is CCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.COc1ccc(NC(N)=S)c(C)c1.
What is the InChIKey of (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is KSJCMQNWVKNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O.C9H12N2OS/c1-2-3-13-4-6-14(7-5-13)17-22-12-24(23-17)15-8-10-16(11-9-15)25-18(19,20)21;1-6-5-7(12-2)3-4-8(6)11-9(10)13/h4-12H,2-3H2,1H3;3-5H,1-2H3,(H3,10,11,13).
What are the key properties of (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
(4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 543.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylphenyl)thiourea;3-(4-propylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 159226599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).