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

C17H14FN7OS — CID 2565318

IUPAC3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H14FN7OS/c18-13-7-3-1-5-11(13)9-15-21-22-17(25(15)19)27-10-24-16(26)12-6-2-4-8-14(12)20-23-24/h1-8H,9-10,19H2
InChIKeyQQXNUDYQUGUCPB-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.58
Rot. Bonds5

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

3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2565318) has the molecular formula C17H14FN7OS and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2565318
Molecular FormulaC17H14FN7OS
Molecular Weight383.41 g/mol
Exact Mass383.10
IUPAC Name3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H14FN7OS/c18-13-7-3-1-5-11(13)9-15-21-22-17(25(15)19)27-10-24-16(26)12-6-2-4-8-14(12)20-23-24/h1-8H,9-10,19H2
InChIKeyQQXNUDYQUGUCPB-UHFFFAOYSA-N
XLogP1.58
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2121353
3-[[5-(4-Fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2575322
N-[2-(4-allyl-5-{[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 135410582
2-fluoro-N-[1-(4-methyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135425400
2-({[5-benzyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)quinazolin-4(3H)-one
CID 135449465
2-{[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]methyl}-4(3H)-quinazolinone
CID 135485466
2-{[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}quinazolin-4(3H)-one
CID 135403394
3-[(5-Cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2112640
2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-oxo-2-phenyl-3(4H)-quinazolinyl)acetamide
CID 2980748
3-[[4-Amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5151032
N-[(4-allyl-5-{[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
CID 135410577
N-[1-(4-methyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135433268

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2565318) is 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Nn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is QQXNUDYQUGUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7OS/c18-13-7-3-1-5-11(13)9-15-21-22-17(25(15)19)27-10-24-16(26)12-6-2-4-8-14(12)20-23-24/h1-8H,9-10,19H2.
What are the key properties of 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 383.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2565318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).