N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C15H12F3N5O3S — CID 16534016

IUPACN-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(F)(F)F)n3N)cc(=O)oc2c1
InChIInChI=1S/C15H12F3N5O3S/c1-7(24)20-9-2-3-10-8(4-12(25)26-11(10)5-9)6-27-14-22-21-13(23(14)19)15(16,17)18/h2-5H,6,19H2,1H3,(H,20,24)
InChIKeyNSBHRODKOTYQTJ-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.37
Rot. Bonds4

About N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16534016) has the molecular formula C15H12F3N5O3S and a molecular weight of 399.35 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID16534016
Molecular FormulaC15H12F3N5O3S
Molecular Weight399.35 g/mol
Exact Mass399.06
IUPAC NameN-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(F)(F)F)n3N)cc(=O)oc2c1
InChIInChI=1S/C15H12F3N5O3S/c1-7(24)20-9-2-3-10-8(4-12(25)26-11(10)5-9)6-27-14-22-21-13(23(14)19)15(16,17)18/h2-5H,6,19H2,1H3,(H,20,24)
InChIKeyNSBHRODKOTYQTJ-UHFFFAOYSA-N
XLogP2.37
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
CID 46813124
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16580552
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16565343
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 2465256
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
N-[2-oxo-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 41001174
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16534016) is N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nnc(C(F)(F)F)n3N)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is NSBHRODKOTYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3S/c1-7(24)20-9-2-3-10-8(4-12(25)26-11(10)5-9)6-27-14-22-21-13(23(14)19)15(16,17)18/h2-5H,6,19H2,1H3,(H,20,24).
What are the key properties of N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 399.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16534016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).