2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C22H23N5O2S — CID 135461646

IUPAC2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(COc2cc(C)ccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N5O2S/c1-4-27-20(12-29-18-11-14(2)9-10-15(18)3)25-26-22(27)30-13-19-23-17-8-6-5-7-16(17)21(28)24-19/h5-11H,4,12-13H2,1-3H3,(H,23,24,28)
InChIKeyPRGHZPYNXFTNBZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.02
Rot. Bonds7

About 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135461646) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135461646
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(COc2cc(C)ccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N5O2S/c1-4-27-20(12-29-18-11-14(2)9-10-15(18)3)25-26-22(27)30-13-19-23-17-8-6-5-7-16(17)21(28)24-19/h5-11H,4,12-13H2,1-3H3,(H,23,24,28)
InChIKeyPRGHZPYNXFTNBZ-UHFFFAOYSA-N
XLogP4.02
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135461646) is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is CCn1c(COc2cc(C)ccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is PRGHZPYNXFTNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-27-20(12-29-18-11-14(2)9-10-15(18)3)25-26-22(27)30-13-19-23-17-8-6-5-7-16(17)21(28)24-19/h5-11H,4,12-13H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 421.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135461646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).