N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

C14H16N4O2S2 — CID 47045881

IUPACN-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nncn2C)ccc1NC(C)=O
InChIInChI=1S/C14H16N4O2S2/c1-9(19)16-11-5-4-10(6-13(11)21-3)12(20)7-22-14-17-15-8-18(14)2/h4-6,8H,7H2,1-3H3,(H,16,19)
InChIKeyBHAVLIBLEVFWBC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.47
Rot. Bonds6

About N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (PubChem CID 47045881) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
PubChem CID47045881
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC NameN-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nncn2C)ccc1NC(C)=O
InChIInChI=1S/C14H16N4O2S2/c1-9(19)16-11-5-4-10(6-13(11)21-3)12(20)7-22-14-17-15-8-18(14)2/h4-6,8H,7H2,1-3H3,(H,16,19)
InChIKeyBHAVLIBLEVFWBC-UHFFFAOYSA-N
XLogP2.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 55770220
N-[4-[2-(4-fluorophenyl)sulfanylacetyl]-2-methylsulfanylphenyl]acetamide
CID 60514090
N-[4-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-2-methylsulfanylphenyl]acetamide
CID 47045898
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770035
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
N-[5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxyphenyl]acetamide
CID 9473869
N-[4-[2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770306
N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55867991
N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 9457444
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
N-[4-[2-(3,5-dichlorophenoxy)acetyl]-2-methylsulfanylphenyl]acetamide
CID 60513452
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7866632

Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (CID 47045881) is N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is CSc1cc(C(=O)CSc2nncn2C)ccc1NC(C)=O.
What is the InChIKey of N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is BHAVLIBLEVFWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-9(19)16-11-5-4-10(6-13(11)21-3)12(20)7-22-14-17-15-8-18(14)2/h4-6,8H,7H2,1-3H3,(H,16,19).
What are the key properties of N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 336.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 47045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).