2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C14H18N4O4S — CID 1259970

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC
InChIInChI=1S/C14H18N4O4S/c1-18-8-15-17-14(18)23-7-12(19)16-9-5-10(20-2)13(22-4)11(6-9)21-3/h5-6,8H,7H2,1-4H3,(H,16,19)
InChIKeyCYBCYCPVOWLVRX-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.57
Rot. Bonds7

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 1259970) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID1259970
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC
InChIInChI=1S/C14H18N4O4S/c1-18-8-15-17-14(18)23-7-12(19)16-9-5-10(20-2)13(22-4)11(6-9)21-3/h5-6,8H,7H2,1-4H3,(H,16,19)
InChIKeyCYBCYCPVOWLVRX-UHFFFAOYSA-N
XLogP1.57
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 796220
1-(1,2,4-Triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 2314834
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-ethoxy-phenyl)-acetamide
CID 653782
N-(3,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655782
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259985
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2215738
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859362
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2358407
N-(3-butoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2274746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 1259970) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is CYBCYCPVOWLVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-18-8-15-17-14(18)23-7-12(19)16-9-5-10(20-2)13(22-4)11(6-9)21-3/h5-6,8H,7H2,1-4H3,(H,16,19).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 338.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 1259970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).