1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]

C19H24N4O — CID 50961489

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
SMILESCCn1ncnc1CN1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C19H24N4O/c1-2-23-18(20-15-21-23)14-22-12-5-9-19(11-13-22)10-8-16-6-3-4-7-17(16)24-19/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3
InChIKeyLAKIYKARFANMQY-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] (PubChem CID 50961489) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene].

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
PubChem CID50961489
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
SMILESCCn1ncnc1CN1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C19H24N4O/c1-2-23-18(20-15-21-23)14-22-12-5-9-19(11-13-22)10-8-16-6-3-4-7-17(16)24-19/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3
InChIKeyLAKIYKARFANMQY-UHFFFAOYSA-N
XLogP3.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] (CID 50961489) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene].
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] is CCn1ncnc1CN1CCCC2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]?
The InChIKey is LAKIYKARFANMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-23-18(20-15-21-23)14-22-12-5-9-19(11-13-22)10-8-16-6-3-4-7-17(16)24-19/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3.
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] has a molecular weight of 324.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene] is sourced from PubChem (CID 50961489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).