1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one

C30H34Cl2N6O3 — CID 159896424

IUPAC1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1n1cncn1.OC1(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)CCCCCC1n1cncn1
InChIInChI=1S/C21H21Cl2N3O2.C9H13N3O/c22-15-5-7-16(8-6-15)28-17-9-10-18(19(23)12-17)21(27)11-3-1-2-4-20(21)26-14-24-13-25-26;13-9-5-3-1-2-4-8(9)12-7-10-6-11-12/h5-10,12-14,20,27H,1-4,11H2;6-8H,1-5H2
InChIKeyNVKAAEQCRJWZEV-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.12
Rot. Bonds5

About 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one

1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one (PubChem CID 159896424) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 g/mol. Its IUPAC name is 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one
PubChem CID159896424
Molecular FormulaC30H34Cl2N6O3
Molecular Weight597.55 g/mol
Exact Mass596.21
IUPAC Name1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1n1cncn1.OC1(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)CCCCCC1n1cncn1
InChIInChI=1S/C21H21Cl2N3O2.C9H13N3O/c22-15-5-7-16(8-6-15)28-17-9-10-18(19(23)12-17)21(27)11-3-1-2-4-20(21)26-14-24-13-25-26;13-9-5-3-1-2-4-8(9)12-7-10-6-11-12/h5-10,12-14,20,27H,1-4,11H2;6-8H,1-5H2
InChIKeyNVKAAEQCRJWZEV-UHFFFAOYSA-N
XLogP7.12
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one with MolForge

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Related Compounds

1-[3-(4-chlorophenyl)phenyl]-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol
CID 118473735
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 121295152
1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 174889200
(4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 7075665
2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol
CID 68802295
(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 7075194
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 70438097
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol
CID 162597393
1-[[2-[2-chloro-4-(2,5-difluorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 66975113

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The IUPAC name of 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one (CID 159896424) is 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one.
What is the SMILES notation for 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The canonical SMILES for 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one is O=C1CCCCCC1n1cncn1.OC1(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)CCCCCC1n1cncn1.
What is the InChIKey of 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The InChIKey is NVKAAEQCRJWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2.C9H13N3O/c22-15-5-7-16(8-6-15)28-17-9-10-18(19(23)12-17)21(27)11-3-1-2-4-20(21)26-14-24-13-25-26;13-9-5-3-1-2-4-8(9)12-7-10-6-11-12/h5-10,12-14,20,27H,1-4,11H2;6-8H,1-5H2.
What are the key properties of 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one?
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one has a molecular weight of 597.55 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol;2-(1,2,4-triazol-1-yl)cycloheptan-1-one is sourced from PubChem (CID 159896424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).