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

C18H16N6OS — CID 135448817

IUPAC2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C18H16N6OS/c1-2-24-16(12-6-5-9-19-10-12)22-23-18(24)26-11-15-20-14-8-4-3-7-13(14)17(25)21-15/h3-10H,2,11H2,1H3,(H,20,21,25)
InChIKeyBYMPWOGBTBXBHO-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.89
Rot. Bonds5

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

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135448817) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135448817
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C18H16N6OS/c1-2-24-16(12-6-5-9-19-10-12)22-23-18(24)26-11-15-20-14-8-4-3-7-13(14)17(25)21-15/h3-10H,2,11H2,1H3,(H,20,21,25)
InChIKeyBYMPWOGBTBXBHO-UHFFFAOYSA-N
XLogP2.89
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135448817) is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is BYMPWOGBTBXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-2-24-16(12-6-5-9-19-10-12)22-23-18(24)26-11-15-20-14-8-4-3-7-13(14)17(25)21-15/h3-10H,2,11H2,1H3,(H,20,21,25).
What are the key properties of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 364.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135448817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).