N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H22N4O3S — CID 8630308

IUPACN-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2cccc(OC)c2)n[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-4-8-20-15(22)17-18-16(20)24-11-14(21)19(2)10-12-6-5-7-13(9-12)23-3/h5-7,9H,4,8,10-11H2,1-3H3,(H,17,22)
InChIKeyCUPMUDYEGXKXRO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.74
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8630308) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8630308
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2cccc(OC)c2)n[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-4-8-20-15(22)17-18-16(20)24-11-14(21)19(2)10-12-6-5-7-13(9-12)23-3/h5-7,9H,4,8,10-11H2,1-3H3,(H,17,22)
InChIKeyCUPMUDYEGXKXRO-UHFFFAOYSA-N
XLogP1.74
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7434422
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55401380
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34656415
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7538454
2-(2-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 112778891
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 30438814
3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418075
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8630308) is N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(C)Cc2cccc(OC)c2)n[nH]c1=O.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CUPMUDYEGXKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-8-20-15(22)17-18-16(20)24-11-14(21)19(2)10-12-6-5-7-13(9-12)23-3/h5-7,9H,4,8,10-11H2,1-3H3,(H,17,22).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 350.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8630308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).