4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one

C21H15N7O3 — CID 137251036

IUPAC4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/c1ccc(-c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C21H15N7O3/c29-19-15-3-1-2-4-17(15)31-21(30)16(19)9-23-14-7-5-13(6-8-14)20-25-18(26-27-20)10-28-12-22-11-24-28/h1-9,11-12,29H,10H2,(H,25,26,27)/b23-9+
InChIKeyLTXFUBWXBGCOFL-NUGSKGIGSA-N
MW413.40 g/mol
LogP2.67
Rot. Bonds5

About 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one

4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one (PubChem CID 137251036) has the molecular formula C21H15N7O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one
PubChem CID137251036
Molecular FormulaC21H15N7O3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/c1ccc(-c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C21H15N7O3/c29-19-15-3-1-2-4-17(15)31-21(30)16(19)9-23-14-7-5-13(6-8-14)20-25-18(26-27-20)10-28-12-22-11-24-28/h1-9,11-12,29H,10H2,(H,25,26,27)/b23-9+
InChIKeyLTXFUBWXBGCOFL-NUGSKGIGSA-N
XLogP2.67
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
4-hydroxy-3-(quinoxalin-6-yliminomethyl)chromen-2-one
CID 137251028
4-hydroxy-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]iminomethyl]chromen-2-one
CID 137251008
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one
CID 135472690
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
CID 135547746
3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one
CID 137304097
4-hydroxy-3-[2-(1H-indol-3-yl)ethyliminomethyl]chromen-2-one
CID 135638614

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one (CID 137251036) is 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1/C=N/c1ccc(-c2n[nH]c(Cn3cncn3)n2)cc1.
What is the InChIKey of 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one?
The InChIKey is LTXFUBWXBGCOFL-NUGSKGIGSA-N. The full InChI is InChI=1S/C21H15N7O3/c29-19-15-3-1-2-4-17(15)31-21(30)16(19)9-23-14-7-5-13(6-8-14)20-25-18(26-27-20)10-28-12-22-11-24-28/h1-9,11-12,29H,10H2,(H,25,26,27)/b23-9+.
What are the key properties of 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one?
4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one has a molecular weight of 413.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]iminomethyl]chromen-2-one is sourced from PubChem (CID 137251036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).