7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one

C17H17N3O3S — CID 7877079

IUPAC7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
SMILESO=c1cc(CSc2nnc3n2CCCCC3)c2ccc(O)cc2o1
InChIInChI=1S/C17H17N3O3S/c21-12-5-6-13-11(8-16(22)23-14(13)9-12)10-24-17-19-18-15-4-2-1-3-7-20(15)17/h5-6,8-9,21H,1-4,7,10H2
InChIKeyUIEYKQIWMKEMQR-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.11
Rot. Bonds3

About 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one

7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one (PubChem CID 7877079) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
PubChem CID7877079
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
SMILESO=c1cc(CSc2nnc3n2CCCCC3)c2ccc(O)cc2o1
InChIInChI=1S/C17H17N3O3S/c21-12-5-6-13-11(8-16(22)23-14(13)9-12)10-24-17-19-18-15-4-2-1-3-7-20(15)17/h5-6,8-9,21H,1-4,7,10H2
InChIKeyUIEYKQIWMKEMQR-UHFFFAOYSA-N
XLogP3.11
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one (CID 7877079) is 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one is O=c1cc(CSc2nnc3n2CCCCC3)c2ccc(O)cc2o1.
What is the InChIKey of 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one?
The InChIKey is UIEYKQIWMKEMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-12-5-6-13-11(8-16(22)23-14(13)9-12)10-24-17-19-18-15-4-2-1-3-7-20(15)17/h5-6,8-9,21H,1-4,7,10H2.
What are the key properties of 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one?
7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one has a molecular weight of 343.41 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 7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 7877079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).