1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C12H12N4OS — CID 136637235

IUPAC1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC#CCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C12H12N4OS/c1-2-7-18-12-15-14-11-13-10(17)8-5-3-4-6-9(8)16(11)12/h1H,3-7H2,(H,13,14,17)
InChIKeyKDNAYVNNOPGLQM-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.02
Rot. Bonds2

About 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 136637235) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID136637235
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC#CCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C12H12N4OS/c1-2-7-18-12-15-14-11-13-10(17)8-5-3-4-6-9(8)16(11)12/h1H,3-7H2,(H,13,14,17)
InChIKeyKDNAYVNNOPGLQM-UHFFFAOYSA-N
XLogP1.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 136637235) is 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C#CCSc1nnc2[nH]c(=O)c3c(n12)CCCC3.
What is the InChIKey of 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KDNAYVNNOPGLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-2-7-18-12-15-14-11-13-10(17)8-5-3-4-6-9(8)16(11)12/h1H,3-7H2,(H,13,14,17).
What are the key properties of 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 260.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 136637235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).