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

C20H19N5OS — CID 135485466

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H19N5OS/c1-2-25-18(12-14-8-4-3-5-9-14)23-24-20(25)27-13-17-21-16-11-7-6-10-15(16)19(26)22-17/h3-11H,2,12-13H2,1H3,(H,21,22,26)
InChIKeyRVOQUBTYEUEWRM-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.42
Rot. Bonds6

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135485466) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135485466
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H19N5OS/c1-2-25-18(12-14-8-4-3-5-9-14)23-24-20(25)27-13-17-21-16-11-7-6-10-15(16)19(26)22-17/h3-11H,2,12-13H2,1H3,(H,21,22,26)
InChIKeyRVOQUBTYEUEWRM-UHFFFAOYSA-N
XLogP3.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135485466) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is RVOQUBTYEUEWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-2-25-18(12-14-8-4-3-5-9-14)23-24-20(25)27-13-17-21-16-11-7-6-10-15(16)19(26)22-17/h3-11H,2,12-13H2,1H3,(H,21,22,26).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135485466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).