2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C14H18N4OS — CID 64512824

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)Cc2ncn[nH]2)c1
InChIInChI=1S/C14H18N4OS/c1-10-4-5-11(2)12(6-10)20-8-14(19)18(3)7-13-15-9-16-17-13/h4-6,9H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyJDLLUFKWWCKWHT-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.17
Rot. Bonds5

About 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64512824) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64512824
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)Cc2ncn[nH]2)c1
InChIInChI=1S/C14H18N4OS/c1-10-4-5-11(2)12(6-10)20-8-14(19)18(3)7-13-15-9-16-17-13/h4-6,9H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyJDLLUFKWWCKWHT-UHFFFAOYSA-N
XLogP2.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511275
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 112786279
N-methyl-2-(4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510523
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64512641
3-(3,5-dimethylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510103
N-methyl-3-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64517093
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961
2-(4-chloro-3-methylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512799
N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511251
N-methyl-2-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 112695743

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64512824) is 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is Cc1ccc(C)c(SCC(=O)N(C)Cc2ncn[nH]2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is JDLLUFKWWCKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10-4-5-11(2)12(6-10)20-8-14(19)18(3)7-13-15-9-16-17-13/h4-6,9H,7-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64512824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).