2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

C25H24N6O2S — CID 16577627

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)n3c2c1
InChIInChI=1S/C25H24N6O2S/c1-17-11-23-27-28-25(31(23)22-12-20(33-3)9-10-21(17)22)34-16-24(32)29(2)14-18-13-26-30(15-18)19-7-5-4-6-8-19/h4-13,15H,14,16H2,1-3H3
InChIKeyAQIWMPZTJZTZAZ-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.14
Rot. Bonds7

About 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 16577627) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID16577627
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)n3c2c1
InChIInChI=1S/C25H24N6O2S/c1-17-11-23-27-28-25(31(23)22-12-20(33-3)9-10-21(17)22)34-16-24(32)29(2)14-18-13-26-30(15-18)19-7-5-4-6-8-19/h4-13,15H,14,16H2,1-3H3
InChIKeyAQIWMPZTJZTZAZ-UHFFFAOYSA-N
XLogP4.14
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methylpropanamide
CID 55309097
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18128297
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578997
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-(N-methylanilino)acetamide
CID 70732597
3-(3,4-dimethylphenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47022940
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 17471481
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55309139
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (CID 16577627) is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is COc1ccc2c(C)cc3nnc(SCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)n3c2c1.
What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is AQIWMPZTJZTZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-17-11-23-27-28-25(31(23)22-12-20(33-3)9-10-21(17)22)34-16-24(32)29(2)14-18-13-26-30(15-18)19-7-5-4-6-8-19/h4-13,15H,14,16H2,1-3H3.
What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 16577627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).