7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one

C20H22N4O — CID 24948912

IUPAC7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C20H22N4O/c25-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-22-19(23-24-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2,(H,22,23,24)
InChIKeyUBPNJHYGOVEQEJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.24
Rot. Bonds9

About 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one

7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one (PubChem CID 24948912) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one
PubChem CID24948912
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C20H22N4O/c25-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-22-19(23-24-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2,(H,22,23,24)
InChIKeyUBPNJHYGOVEQEJ-UHFFFAOYSA-N
XLogP4.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2803172
CID 2803172
CID 2501092
CID 2501092
CID 971024
CID 971024
CID 24948914
CID 24948914
CID 137651597
CID 137651597
CID 137654554
CID 137654554
CID 137658866
CID 137658866
CID 137661040
CID 137661040
CID 44449880
CID 44449880
CID 46882289
CID 46882289
CID 46882390
CID 46882390
CID 86992066
CID 86992066

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one (CID 24948912) is 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1.
What is the InChIKey of 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The InChIKey is UBPNJHYGOVEQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-22-19(23-24-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2,(H,22,23,24).
What are the key properties of 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one?
7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptan-1-one is sourced from PubChem (CID 24948912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).