[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone

C17H20ClN5O — CID 56742574

IUPAC[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1Cl)N1CCCC2(CCNC2)C1
InChIInChI=1S/C17H20ClN5O/c18-15-8-13(23-11-20-21-12-23)2-3-14(15)16(24)22-7-1-4-17(10-22)5-6-19-9-17/h2-3,8,11-12,19H,1,4-7,9-10H2
InChIKeyVOZBXGLWBANUHF-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.14
Rot. Bonds2

About [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone

[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone (PubChem CID 56742574) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone
PubChem CID56742574
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1Cl)N1CCCC2(CCNC2)C1
InChIInChI=1S/C17H20ClN5O/c18-15-8-13(23-11-20-21-12-23)2-3-14(15)16(24)22-7-1-4-17(10-22)5-6-19-9-17/h2-3,8,11-12,19H,1,4-7,9-10H2
InChIKeyVOZBXGLWBANUHF-UHFFFAOYSA-N
XLogP2.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone?
The IUPAC name of [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone (CID 56742574) is [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone.
What is the SMILES notation for [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone?
The canonical SMILES for [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone is O=C(c1ccc(-n2cnnc2)cc1Cl)N1CCCC2(CCNC2)C1.
What is the InChIKey of [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone?
The InChIKey is VOZBXGLWBANUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-15-8-13(23-11-20-21-12-23)2-3-14(15)16(24)22-7-1-4-17(10-22)5-6-19-9-17/h2-3,8,11-12,19H,1,4-7,9-10H2.
What are the key properties of [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone?
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone has a molecular weight of 345.83 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-(2,7-diazaspiro[4.5]decan-7-yl)methanone is sourced from PubChem (CID 56742574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).