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

C19H14N6OS — CID 167961936

IUPAC2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4c(=O)[nH]3)n2n1
InChIInChI=1S/C19H14N6OS/c1-11-20-17-12-6-2-4-8-14(12)22-19(25(17)24-11)27-10-16-21-15-9-5-3-7-13(15)18(26)23-16/h2-9H,10H2,1H3,(H,21,23,26)
InChIKeyVUFAOCRDVUJSHB-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.11
Rot. Bonds3

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

2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 167961936) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID167961936
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4c(=O)[nH]3)n2n1
InChIInChI=1S/C19H14N6OS/c1-11-20-17-12-6-2-4-8-14(12)22-19(25(17)24-11)27-10-16-21-15-9-5-3-7-13(15)18(26)23-16/h2-9H,10H2,1H3,(H,21,23,26)
InChIKeyVUFAOCRDVUJSHB-UHFFFAOYSA-N
XLogP3.11
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 167961936) is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cc1nc2c3ccccc3nc(SCc3nc4ccccc4c(=O)[nH]3)n2n1.
What is the InChIKey of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is VUFAOCRDVUJSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-11-20-17-12-6-2-4-8-14(12)22-19(25(17)24-11)27-10-16-21-15-9-5-3-7-13(15)18(26)23-16/h2-9H,10H2,1H3,(H,21,23,26).
What are the key properties of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 374.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167961936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).