6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate

C23H25N3O4 — CID 139066913

IUPAC6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O.O
InChIInChI=1S/C23H23N3O3.H2O/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15;/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26);1H2
InChIKeyPZYZKBVZYFGRFP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.25
Rot. Bonds7

About 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate

6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate (PubChem CID 139066913) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate
PubChem CID139066913
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O.O
InChIInChI=1S/C23H23N3O3.H2O/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15;/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26);1H2
InChIKeyPZYZKBVZYFGRFP-UHFFFAOYSA-N
XLogP4.25
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-(3-((5-(4-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866688
7-(3-((5-(3-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866689
7-hydroxy-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 5704438
4-[[3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
CID 136240164
3-(5-phenyl-4H-1,2,4-triazol-3-yl)-2H-chromen-2-one
CID 915770
4-Methyl-7-(3-((5-phenyl-4h-1,2,4-triazol-3-yl)thio)propoxy)-2h-chromen-2-one
CID 177866675
7-(3-((5-(3-Methoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866717
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 7770422
4-[[4-Amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 16599938
4-[[4-Amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 16600800
4-[[4-Amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18224892
4-[[4-Amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate?
The IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate (CID 139066913) is 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate is CCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O.O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate?
The InChIKey is PZYZKBVZYFGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.H2O/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15;/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26);1H2.
What are the key properties of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate?
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate has a molecular weight of 407.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one;hydrate is sourced from PubChem (CID 139066913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).