2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C21H21N5OS — CID 135631912

IUPAC2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C21H21N5OS/c1-14(2)12-26-19(15-8-4-3-5-9-15)24-25-21(26)28-13-18-22-17-11-7-6-10-16(17)20(27)23-18/h3-11,14H,12-13H2,1-2H3,(H,22,23,27)
InChIKeyMXQGVMKETWXGAE-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.13
Rot. Bonds6

About 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135631912) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135631912
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C21H21N5OS/c1-14(2)12-26-19(15-8-4-3-5-9-15)24-25-21(26)28-13-18-22-17-11-7-6-10-16(17)20(27)23-18/h3-11,14H,12-13H2,1-2H3,(H,22,23,27)
InChIKeyMXQGVMKETWXGAE-UHFFFAOYSA-N
XLogP4.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135517989
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477428
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 135425413
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729929
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135631912) is 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is CC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is MXQGVMKETWXGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14(2)12-26-19(15-8-4-3-5-9-15)24-25-21(26)28-13-18-22-17-11-7-6-10-16(17)20(27)23-18/h3-11,14H,12-13H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 391.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135631912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).