2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one

C14H13N5OS — CID 2987763

IUPAC2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESC=CCn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C14H13N5OS/c1-2-7-18-12(16-17-14(18)21)9-19-13(20)11-6-4-3-5-10(11)8-15-19/h2-6,8H,1,7,9H2,(H,17,21)
InChIKeyHXARGOZVXCMPEJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.88
Rot. Bonds4

About 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one

2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (PubChem CID 2987763) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
PubChem CID2987763
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESC=CCn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C14H13N5OS/c1-2-7-18-12(16-17-14(18)21)9-19-13(20)11-6-4-3-5-10(11)8-15-19/h2-6,8H,1,7,9H2,(H,17,21)
InChIKeyHXARGOZVXCMPEJ-UHFFFAOYSA-N
XLogP1.88
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (CID 2987763) is 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is C=CCn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The InChIKey is HXARGOZVXCMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-2-7-18-12(16-17-14(18)21)9-19-13(20)11-6-4-3-5-10(11)8-15-19/h2-6,8H,1,7,9H2,(H,17,21).
What are the key properties of 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one has a molecular weight of 299.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 2987763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).