2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C14H15N5OS — CID 23610717

IUPAC2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4cccs4)[nH]n13)CCCC2
InChIInChI=1S/C14H15N5OS/c20-12-10-5-1-2-6-11(10)16-14-17-13(18-19(12)14)15-8-9-4-3-7-21-9/h3-4,7H,1-2,5-6,8H2,(H2,15,16,17,18)
InChIKeyMSTYUXVIWHMOQY-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.97
Rot. Bonds3

About 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 23610717) has the molecular formula C14H15N5OS and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID23610717
Molecular FormulaC14H15N5OS
Molecular Weight301.37 g/mol
Exact Mass301.10
IUPAC Name2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4cccs4)[nH]n13)CCCC2
InChIInChI=1S/C14H15N5OS/c20-12-10-5-1-2-6-11(10)16-14-17-13(18-19(12)14)15-8-9-4-3-7-21-9/h3-4,7H,1-2,5-6,8H2,(H2,15,16,17,18)
InChIKeyMSTYUXVIWHMOQY-UHFFFAOYSA-N
XLogP1.97
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 46263249
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610789
5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208127
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
4-chloro-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 94674649
2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 1266131
1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 118239636
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
3-[4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685230
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401
N-(4-chlorophenyl)-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
CID 18531489

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 23610717) is 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3nc(NCc4cccs4)[nH]n13)CCCC2.
What is the InChIKey of 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is MSTYUXVIWHMOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c20-12-10-5-1-2-6-11(10)16-14-17-13(18-19(12)14)15-8-9-4-3-7-21-9/h3-4,7H,1-2,5-6,8H2,(H2,15,16,17,18).
What are the key properties of 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 301.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 23610717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).