N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C13H16N4OS — CID 75505415

IUPACN,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCN(C)C(=O)c1cccc(CSc2ncnn2C)c1
InChIInChI=1S/C13H16N4OS/c1-16(2)12(18)11-6-4-5-10(7-11)8-19-13-14-9-15-17(13)3/h4-7,9H,8H2,1-3H3
InChIKeySWBKKTXOEBTLMY-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.81
Rot. Bonds4

About N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 75505415) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID75505415
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCN(C)C(=O)c1cccc(CSc2ncnn2C)c1
InChIInChI=1S/C13H16N4OS/c1-16(2)12(18)11-6-4-5-10(7-11)8-19-13-14-9-15-17(13)3/h4-7,9H,8H2,1-3H3
InChIKeySWBKKTXOEBTLMY-UHFFFAOYSA-N
XLogP1.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 51091010
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 47068537
3-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 55989182
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 51124121
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 51091008
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 71888264
N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55989183

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 75505415) is N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CN(C)C(=O)c1cccc(CSc2ncnn2C)c1.
What is the InChIKey of N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is SWBKKTXOEBTLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-16(2)12(18)11-6-4-5-10(7-11)8-19-13-14-9-15-17(13)3/h4-7,9H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 276.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 75505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).