N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

C27H31N9O2S — CID 118540845

IUPACN-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C27H31N9O2S/c1-35-24(18-23-21-10-7-8-11-22(21)26(38)36(2)33-23)31-32-27(35)39-17-9-5-3-4-6-12-25(37)29-19-13-15-20(16-14-19)30-34-28/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,29,37)
InChIKeyXANLBCXQTWRHCT-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.67
Rot. Bonds13

About N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 118540845) has the molecular formula C27H31N9O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

Compound NameN-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
PubChem CID118540845
Molecular FormulaC27H31N9O2S
Molecular Weight545.67 g/mol
Exact Mass545.23
IUPAC NameN-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C27H31N9O2S/c1-35-24(18-23-21-10-7-8-11-22(21)26(38)36(2)33-23)31-32-27(35)39-17-9-5-3-4-6-12-25(37)29-19-13-15-20(16-14-19)30-34-28/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,29,37)
InChIKeyXANLBCXQTWRHCT-UHFFFAOYSA-N
XLogP5.67
TPSA143.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540807
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate
CID 129320517
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
4-(4-Methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 645251
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227

Frequently Asked Questions

What is the IUPAC name of N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The IUPAC name of N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 118540845) is N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.
What is the SMILES notation for N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The canonical SMILES for N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The InChIKey is XANLBCXQTWRHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2S/c1-35-24(18-23-21-10-7-8-11-22(21)26(38)36(2)33-23)31-32-27(35)39-17-9-5-3-4-6-12-25(37)29-19-13-15-20(16-14-19)30-34-28/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,29,37).
What are the key properties of N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 545.67 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 118540845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).