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

C19H17N5OS — CID 135403394

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N5OS/c1-24-17(11-13-7-3-2-4-8-13)22-23-19(24)26-12-16-20-15-10-6-5-9-14(15)18(25)21-16/h2-10H,11-12H2,1H3,(H,20,21,25)
InChIKeyWFALWDYWACFNJN-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.93
Rot. Bonds5

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135403394) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135403394
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N5OS/c1-24-17(11-13-7-3-2-4-8-13)22-23-19(24)26-12-16-20-15-10-6-5-9-14(15)18(25)21-16/h2-10H,11-12H2,1H3,(H,20,21,25)
InChIKeyWFALWDYWACFNJN-UHFFFAOYSA-N
XLogP2.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.93
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-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135403394) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is WFALWDYWACFNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-24-17(11-13-7-3-2-4-8-13)22-23-19(24)26-12-16-20-15-10-6-5-9-14(15)18(25)21-16/h2-10H,11-12H2,1H3,(H,20,21,25).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 363.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135403394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).