1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate

C31H34BrN5O2S — CID 102551632

IUPAC1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(CO)n1-c1ccccc1.Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H16BrN5O2S.C13H18/c1-12(26)17(22-20-14-9-7-13(19)8-10-14)27-18-23-21-16(11-25)24(18)15-5-3-2-4-6-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10,20,25H,11H2,1H3;7-10,12H,2-6H2,1H3/b22-17+;
InChIKeyBJKLCNOZURYNOV-GDHRODDYSA-N
MW620.62 g/mol
LogP7.67
Rot. Bonds7

About 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate

1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate (PubChem CID 102551632) has the molecular formula C31H34BrN5O2S and a molecular weight of 620.62 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Name1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate
PubChem CID102551632
Molecular FormulaC31H34BrN5O2S
Molecular Weight620.62 g/mol
Exact Mass619.16
IUPAC Name1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(CO)n1-c1ccccc1.Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H16BrN5O2S.C13H18/c1-12(26)17(22-20-14-9-7-13(19)8-10-14)27-18-23-21-16(11-25)24(18)15-5-3-2-4-6-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10,20,25H,11H2,1H3;7-10,12H,2-6H2,1H3/b22-17+;
InChIKeyBJKLCNOZURYNOV-GDHRODDYSA-N
XLogP7.67
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6370226
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
CID 6506095
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate
CID 6506060
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide
CID 51653651
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395849
ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3133323
4-[2-[1-(4-cyclohexylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3435837
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
CID 42750480

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The IUPAC name of 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate (CID 102551632) is 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate.
What is the SMILES notation for 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The canonical SMILES for 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate is CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(CO)n1-c1ccccc1.Cc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate?
The InChIKey is BJKLCNOZURYNOV-GDHRODDYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S.C13H18/c1-12(26)17(22-20-14-9-7-13(19)8-10-14)27-18-23-21-16(11-25)24(18)15-5-3-2-4-6-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10,20,25H,11H2,1H3;7-10,12H,2-6H2,1H3/b22-17+;.
What are the key properties of 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate?
1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate has a molecular weight of 620.62 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylbenzene;[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-bromoanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 102551632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).