N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H20N6OS2 — CID 55505444

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)n1
InChIInChI=1S/C22H20N6OS2/c1-14-11-15(2)26-22(25-14)31-19-9-7-18(8-10-19)27-20(29)17-5-3-16(4-6-17)12-30-21-23-13-24-28-21/h3-11,13H,12H2,1-2H3,(H,27,29)(H,23,24,28)
InChIKeyTZIPJRQADLXCJU-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.91
Rot. Bonds7

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55505444) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55505444
Molecular FormulaC22H20N6OS2
Molecular Weight448.58 g/mol
Exact Mass448.11
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)n1
InChIInChI=1S/C22H20N6OS2/c1-14-11-15(2)26-22(25-14)31-19-9-7-18(8-10-19)27-20(29)17-5-3-16(4-6-17)12-30-21-23-13-24-28-21/h3-11,13H,12H2,1-2H3,(H,27,29)(H,23,24,28)
InChIKeyTZIPJRQADLXCJU-UHFFFAOYSA-N
XLogP4.91
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56577246
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56521806
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
4-butyl-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 4548878
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55505444) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is TZIPJRQADLXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS2/c1-14-11-15(2)26-22(25-14)31-19-9-7-18(8-10-19)27-20(29)17-5-3-16(4-6-17)12-30-21-23-13-24-28-21/h3-11,13H,12H2,1-2H3,(H,27,29)(H,23,24,28).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 448.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55505444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).