4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one

C13H12N4O2S — CID 2628634

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3n[nH]c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C13H12N4O2S/c1-7-2-3-9-8(5-11(18)19-10(9)4-7)6-20-13-15-12(14)16-17-13/h2-5H,6H2,1H3,(H3,14,15,16,17)
InChIKeyNYNFVEGUXMOPJN-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.09
Rot. Bonds3

About 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one

4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2628634) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2628634
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3n[nH]c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C13H12N4O2S/c1-7-2-3-9-8(5-11(18)19-10(9)4-7)6-20-13-15-12(14)16-17-13/h2-5H,6H2,1H3,(H3,14,15,16,17)
InChIKeyNYNFVEGUXMOPJN-UHFFFAOYSA-N
XLogP2.09
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 2576488
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
CID 2606718
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 2628634) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3n[nH]c(N)n3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is NYNFVEGUXMOPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-7-2-3-9-8(5-11(18)19-10(9)4-7)6-20-13-15-12(14)16-17-13/h2-5H,6H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 288.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2628634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).