6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide

C14H13BrN4O2 — CID 64546411

IUPAC6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H13BrN4O2/c15-11-1-2-12-9(6-11)5-10(7-21-12)14(20)16-4-3-13-17-8-18-19-13/h1-2,5-6,8H,3-4,7H2,(H,16,20)(H,17,18,19)
InChIKeyZQMVBWCGIGQIJT-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.70
Rot. Bonds4

About 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide

6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide (PubChem CID 64546411) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
PubChem CID64546411
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H13BrN4O2/c15-11-1-2-12-9(6-11)5-10(7-21-12)14(20)16-4-3-13-17-8-18-19-13/h1-2,5-6,8H,3-4,7H2,(H,16,20)(H,17,18,19)
InChIKeyZQMVBWCGIGQIJT-UHFFFAOYSA-N
XLogP1.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide (CID 64546411) is 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide is O=C(NCCc1ncn[nH]1)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide?
The InChIKey is ZQMVBWCGIGQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c15-11-1-2-12-9(6-11)5-10(7-21-12)14(20)16-4-3-13-17-8-18-19-13/h1-2,5-6,8H,3-4,7H2,(H,16,20)(H,17,18,19).
What are the key properties of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide?
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 64546411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).