N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide

C27H24N6O2S — CID 169409752

IUPACN-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)nn2)c1
InChIInChI=1S/C27H24N6O2S/c1-18-12-19(2)14-20(13-18)28-25(34)16-32-15-21(30-31-32)17-36-27-29-24-11-7-6-10-23(24)26(35)33(27)22-8-4-3-5-9-22/h3-15H,16-17H2,1-2H3,(H,28,34)
InChIKeyMPQTWLXVSHEHDB-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.53
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide

N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide (PubChem CID 169409752) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide
PubChem CID169409752
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC NameN-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)nn2)c1
InChIInChI=1S/C27H24N6O2S/c1-18-12-19(2)14-20(13-18)28-25(34)16-32-15-21(30-31-32)17-36-27-29-24-11-7-6-10-23(24)26(35)33(27)22-8-4-3-5-9-22/h3-15H,16-17H2,1-2H3,(H,28,34)
InChIKeyMPQTWLXVSHEHDB-UHFFFAOYSA-N
XLogP4.53
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 169409753
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 4006533
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(3,5-dimethylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 82201930

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide (CID 169409752) is N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide is Cc1cc(C)cc(NC(=O)Cn2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)nn2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide?
The InChIKey is MPQTWLXVSHEHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-18-12-19(2)14-20(13-18)28-25(34)16-32-15-21(30-31-32)17-36-27-29-24-11-7-6-10-23(24)26(35)33(27)22-8-4-3-5-9-22/h3-15H,16-17H2,1-2H3,(H,28,34).
What are the key properties of N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 169409752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).