3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C17H14N6OS — CID 43027757

IUPAC3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCNc1nc(SCn2nnc3ccccc3c2=O)nc2ccccc12
InChIInChI=1S/C17H14N6OS/c1-18-15-11-6-2-4-8-13(11)19-17(20-15)25-10-23-16(24)12-7-3-5-9-14(12)21-22-23/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyYJPUQUOCYHNPIV-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.53
Rot. Bonds4

About 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 43027757) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID43027757
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCNc1nc(SCn2nnc3ccccc3c2=O)nc2ccccc12
InChIInChI=1S/C17H14N6OS/c1-18-15-11-6-2-4-8-13(11)19-17(20-15)25-10-23-16(24)12-7-3-5-9-14(12)21-22-23/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyYJPUQUOCYHNPIV-UHFFFAOYSA-N
XLogP2.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 3964516
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988
6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 2343815
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 17426578

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 43027757) is 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is CNc1nc(SCn2nnc3ccccc3c2=O)nc2ccccc12.
What is the InChIKey of 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YJPUQUOCYHNPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c1-18-15-11-6-2-4-8-13(11)19-17(20-15)25-10-23-16(24)12-7-3-5-9-14(12)21-22-23/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 350.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43027757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).