N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H16N4O3S — CID 2108078

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H16N4O3S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(18)7-21-13-15-8-16-17-13/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyGHVNDPFLQWBAIZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.23
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2108078) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2108078
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H16N4O3S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(18)7-21-13-15-8-16-17-13/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyGHVNDPFLQWBAIZ-UHFFFAOYSA-N
XLogP1.23
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-(3,4-dimethoxybenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1485773
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2426503
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 2200048
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2346981
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4273859
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2108078) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is GHVNDPFLQWBAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(18)7-21-13-15-8-16-17-13/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 308.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2108078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).