2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C25H21N5O2S — CID 137012365

IUPAC2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-n2c(SC(C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-16(22-26-21-11-7-6-10-20(21)24(31)27-22)33-25-29-28-23(17-8-4-3-5-9-17)30(25)18-12-14-19(32-2)15-13-18/h3-16H,1-2H3,(H,26,27,31)
InChIKeyBCPCWDUWSLGRRD-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.03
Rot. Bonds6

About 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 137012365) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID137012365
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-n2c(SC(C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-16(22-26-21-11-7-6-10-20(21)24(31)27-22)33-25-29-28-23(17-8-4-3-5-9-17)30(25)18-12-14-19(32-2)15-13-18/h3-16H,1-2H3,(H,26,27,31)
InChIKeyBCPCWDUWSLGRRD-UHFFFAOYSA-N
XLogP5.03
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1R)-1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905050
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[(1S)-1-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905067
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744526
2-[(1S)-1-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136800723
2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847826
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 137012365) is 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is COc1ccc(-n2c(SC(C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is BCPCWDUWSLGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16(22-26-21-11-7-6-10-20(21)24(31)27-22)33-25-29-28-23(17-8-4-3-5-9-17)30(25)18-12-14-19(32-2)15-13-18/h3-16H,1-2H3,(H,26,27,31).
What are the key properties of 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 455.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137012365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).