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

C20H19N5O2S — CID 135478241

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1
InChIInChI=1S/C20H19N5O2S/c1-25-18(11-13-7-9-14(27-2)10-8-13)23-24-20(25)28-12-17-21-16-6-4-3-5-15(16)19(26)22-17/h3-10H,11-12H2,1-2H3,(H,21,22,26)
InChIKeyXKYGRKSUOZSBSN-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.94
Rot. Bonds6

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

2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135478241) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135478241
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1
InChIInChI=1S/C20H19N5O2S/c1-25-18(11-13-7-9-14(27-2)10-8-13)23-24-20(25)28-12-17-21-16-6-4-3-5-15(16)19(26)22-17/h3-10H,11-12H2,1-2H3,(H,21,22,26)
InChIKeyXKYGRKSUOZSBSN-UHFFFAOYSA-N
XLogP2.94
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135478241) is 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is COc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is XKYGRKSUOZSBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-25-18(11-13-7-9-14(27-2)10-8-13)23-24-20(25)28-12-17-21-16-6-4-3-5-15(16)19(26)22-17/h3-10H,11-12H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 393.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135478241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).