N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C19H20N4OS2 — CID 78771299

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C19H20N4OS2/c1-23(11-14-5-9-17(25-2)10-6-14)18(24)16-7-3-15(4-8-16)12-26-19-20-13-21-22-19/h3-10,13H,11-12H2,1-2H3,(H,20,21,22)
InChIKeyWABUJEJCCFZCKR-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.09
Rot. Bonds7

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 78771299) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID78771299
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C19H20N4OS2/c1-23(11-14-5-9-17(25-2)10-6-14)18(24)16-7-3-15(4-8-16)12-26-19-20-13-21-22-19/h3-10,13H,11-12H2,1-2H3,(H,20,21,22)
InChIKeyWABUJEJCCFZCKR-UHFFFAOYSA-N
XLogP4.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55360694
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51241673
N-methyl-N-piperidin-4-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119441420
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30795218
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(methylsulfonylmethyl)benzamide
CID 26619242
N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55334081
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51156929
4-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7958609
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 78771299) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CSc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is WABUJEJCCFZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-23(11-14-5-9-17(25-2)10-6-14)18(24)16-7-3-15(4-8-16)12-26-19-20-13-21-22-19/h3-10,13H,11-12H2,1-2H3,(H,20,21,22).
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 384.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 78771299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).