3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C19H15FN6OS — CID 2575322

IUPAC3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN6OS/c1-2-11-25-17(13-7-9-14(20)10-8-13)22-23-19(25)28-12-26-18(27)15-5-3-4-6-16(15)21-24-26/h2-10H,1,11-12H2
InChIKeyNOHSHHGPTIQHCU-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.12
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2575322) has the molecular formula C19H15FN6OS and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2575322
Molecular FormulaC19H15FN6OS
Molecular Weight394.44 g/mol
Exact Mass394.10
IUPAC Name3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN6OS/c1-2-11-25-17(13-7-9-14(20)10-8-13)22-23-19(25)28-12-26-18(27)15-5-3-4-6-16(15)21-24-26/h2-10H,1,11-12H2
InChIKeyNOHSHHGPTIQHCU-UHFFFAOYSA-N
XLogP3.12
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2575322) is 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is NOHSHHGPTIQHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6OS/c1-2-11-25-17(13-7-9-14(20)10-8-13)22-23-19(25)28-12-26-18(27)15-5-3-4-6-16(15)21-24-26/h2-10H,1,11-12H2.
What are the key properties of 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 394.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2575322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).