2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

C26H22N6O2S — CID 24604408

IUPAC2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H22N6O2S/c27-22(33)16-31-24(28-21-14-8-7-13-20(21)25(31)34)17-35-26-30-29-23(15-18-9-3-1-4-10-18)32(26)19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,27,33)
InChIKeyHELRLAVPQHHTFL-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.35
Rot. Bonds8

About 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 24604408) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID24604408
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H22N6O2S/c27-22(33)16-31-24(28-21-14-8-7-13-20(21)25(31)34)17-35-26-30-29-23(15-18-9-3-1-4-10-18)32(26)19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,27,33)
InChIKeyHELRLAVPQHHTFL-UHFFFAOYSA-N
XLogP3.35
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide with MolForge

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Related Compounds

2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522907
2-[4-oxo-2-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetamide
CID 24606157
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 40811002
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
2-[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24523688
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (CID 24604408) is 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is NC(=O)Cn1c(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is HELRLAVPQHHTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c27-22(33)16-31-24(28-21-14-8-7-13-20(21)25(31)34)17-35-26-30-29-23(15-18-9-3-1-4-10-18)32(26)19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,27,33).
What are the key properties of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 482.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 24604408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).