2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C46H48Cl2F3IN6O7S — CID 87072327

IUPAC2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCCOc1nc2ccc(I)cc2c(=O)n1CCC.CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C18H16F3NO4.C14H15Cl2N3OS.C14H17IN2O2/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h3-9,11H,10H2,1-2H3;1-4,9,20H,5-8H2,(H,17,18,21);5-6,9H,3-4,7-8H2,1-2H3/b14-11+;;
InChIKeyDBKCPJYBZWJQFY-IVKCLRODSA-N
MW1083.80 g/mol
LogP10.38
Rot. Bonds16

About 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 87072327) has the molecular formula C46H48Cl2F3IN6O7S and a molecular weight of 1083.80 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
PubChem CID87072327
Molecular FormulaC46H48Cl2F3IN6O7S
Molecular Weight1083.80 g/mol
Exact Mass1082.17
IUPAC Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCCOc1nc2ccc(I)cc2c(=O)n1CCC.CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C18H16F3NO4.C14H15Cl2N3OS.C14H17IN2O2/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h3-9,11H,10H2,1-2H3;1-4,9,20H,5-8H2,(H,17,18,21);5-6,9H,3-4,7-8H2,1-2H3/b14-11+;;
InChIKeyDBKCPJYBZWJQFY-IVKCLRODSA-N
XLogP10.38
TPSA155.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.80
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 87072327) is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is CCCOc1nc2ccc(I)cc2c(=O)n1CCC.CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1.
What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is DBKCPJYBZWJQFY-IVKCLRODSA-N. The full InChI is InChI=1S/C18H16F3NO4.C14H15Cl2N3OS.C14H17IN2O2/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h3-9,11H,10H2,1-2H3;1-4,9,20H,5-8H2,(H,17,18,21);5-6,9H,3-4,7-8H2,1-2H3/b14-11+;;.
What are the key properties of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 1083.80 g/mol, XLogP of 10.38, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;6-iodo-2-propoxy-3-propylquinazolin-4-one;methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 87072327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).