N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide

C17H19N5O4S — CID 1135778

IUPACN'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
SMILESCOc1cc2cc(C)c3nnc(SCC(=O)NNC(C)=O)n3c2cc1OC
InChIInChI=1S/C17H19N5O4S/c1-9-5-11-6-13(25-3)14(26-4)7-12(11)22-16(9)20-21-17(22)27-8-15(24)19-18-10(2)23/h5-7H,8H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyKFIHZSJXHYQMSJ-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.47
Rot. Bonds5

About N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide

N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide (PubChem CID 1135778) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
PubChem CID1135778
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC NameN'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
SMILESCOc1cc2cc(C)c3nnc(SCC(=O)NNC(C)=O)n3c2cc1OC
InChIInChI=1S/C17H19N5O4S/c1-9-5-11-6-13(25-3)14(26-4)7-12(11)22-16(9)20-21-17(22)27-8-15(24)19-18-10(2)23/h5-7H,8H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyKFIHZSJXHYQMSJ-UHFFFAOYSA-N
XLogP1.47
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1374106
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
N'-acetyl-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetohydrazide
CID 1143383
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1135746
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3190012
ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1135760
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374107
N-cyclopentyl-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172126
N-(2,4-dimethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 3190021

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide (CID 1135778) is N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide is COc1cc2cc(C)c3nnc(SCC(=O)NNC(C)=O)n3c2cc1OC.
What is the InChIKey of N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide?
The InChIKey is KFIHZSJXHYQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-9-5-11-6-13(25-3)14(26-4)7-12(11)22-16(9)20-21-17(22)27-8-15(24)19-18-10(2)23/h5-7H,8H2,1-4H3,(H,18,23)(H,19,24).
What are the key properties of N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide?
N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide has a molecular weight of 389.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 1135778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).