7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

C14H12BrN3O2S — CID 42120768

IUPAC7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1nc(SCc2cc(=O)oc3cc(Br)ccc23)n[nH]1
InChIInChI=1S/C14H12BrN3O2S/c1-2-12-16-14(18-17-12)21-7-8-5-13(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyJFNQAPTYXDROHV-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.53
Rot. Bonds4

About 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 42120768) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID42120768
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1nc(SCc2cc(=O)oc3cc(Br)ccc23)n[nH]1
InChIInChI=1S/C14H12BrN3O2S/c1-2-12-16-14(18-17-12)21-7-8-5-13(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyJFNQAPTYXDROHV-UHFFFAOYSA-N
XLogP3.53
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
7-bromo-4-pentylchromen-2-one
CID 87859021
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 42120768) is 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is CCc1nc(SCc2cc(=O)oc3cc(Br)ccc23)n[nH]1.
What is the InChIKey of 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is JFNQAPTYXDROHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-2-12-16-14(18-17-12)21-7-8-5-13(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 366.24 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 42120768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).