4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

C17H18N4O2S — CID 2601786

IUPAC4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc2c1C
InChIInChI=1S/C17H18N4O2S/c1-9-3-6-13-12(7-14(22)23-15(13)10(9)2)8-24-17-20-19-16(21(17)18)11-4-5-11/h3,6-7,11H,4-5,8,18H2,1-2H3
InChIKeyWFHSOVJJZPRWFH-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.88
Rot. Bonds4

About 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 2601786) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID2601786
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc2c1C
InChIInChI=1S/C17H18N4O2S/c1-9-3-6-13-12(7-14(22)23-15(13)10(9)2)8-24-17-20-19-16(21(17)18)11-4-5-11/h3,6-7,11H,4-5,8,18H2,1-2H3
InChIKeyWFHSOVJJZPRWFH-UHFFFAOYSA-N
XLogP2.88
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.88
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 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 2601786) is 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc2c1C.
What is the InChIKey of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is WFHSOVJJZPRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-9-3-6-13-12(7-14(22)23-15(13)10(9)2)8-24-17-20-19-16(21(17)18)11-4-5-11/h3,6-7,11H,4-5,8,18H2,1-2H3.
What are the key properties of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2601786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).