3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C19H20F2N4OS — CID 11937707

IUPAC3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC1(C)[C@H]2CC=C(/C=N\n3c(-c4ccc(OC(F)F)cc4)n[nH]c3=S)[C@@H]1C2
InChIInChI=1S/C19H20F2N4OS/c1-19(2)13-6-3-12(15(19)9-13)10-22-25-16(23-24-18(25)27)11-4-7-14(8-5-11)26-17(20)21/h3-5,7-8,10,13,15,17H,6,9H2,1-2H3,(H,24,27)/b22-10-/t13-,15-/m0/s1
InChIKeyDJOCRULSOVSQHK-MHQBHHHDSA-N
MW390.46 g/mol
LogP5.04
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 11937707) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID11937707
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC1(C)[C@H]2CC=C(/C=N\n3c(-c4ccc(OC(F)F)cc4)n[nH]c3=S)[C@@H]1C2
InChIInChI=1S/C19H20F2N4OS/c1-19(2)13-6-3-12(15(19)9-13)10-22-25-16(23-24-18(25)27)11-4-7-14(8-5-11)26-17(20)21/h3-5,7-8,10,13,15,17H,6,9H2,1-2H3,(H,24,27)/b22-10-/t13-,15-/m0/s1
InChIKeyDJOCRULSOVSQHK-MHQBHHHDSA-N
XLogP5.04
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 129449386
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 129449665
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135606325
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3584640
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 11937707) is 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CC1(C)[C@H]2CC=C(/C=N\n3c(-c4ccc(OC(F)F)cc4)n[nH]c3=S)[C@@H]1C2.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DJOCRULSOVSQHK-MHQBHHHDSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-19(2)13-6-3-12(15(19)9-13)10-22-25-16(23-24-18(25)27)11-4-7-14(8-5-11)26-17(20)21/h3-5,7-8,10,13,15,17H,6,9H2,1-2H3,(H,24,27)/b22-10-/t13-,15-/m0/s1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 390.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11937707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).