2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C20H31N7O — CID 91761692

IUPAC2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCn1c(Cn2cccn2)nnc1C1CC(NC(=O)CN2CCCCCCC2)C1
InChIInChI=1S/C20H31N7O/c1-25-18(14-27-11-7-8-21-27)23-24-20(25)16-12-17(13-16)22-19(28)15-26-9-5-3-2-4-6-10-26/h7-8,11,16-17H,2-6,9-10,12-15H2,1H3,(H,22,28)
InChIKeyKENVSMKDWJLQPD-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.69
Rot. Bonds6

About 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91761692) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91761692
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCn1c(Cn2cccn2)nnc1C1CC(NC(=O)CN2CCCCCCC2)C1
InChIInChI=1S/C20H31N7O/c1-25-18(14-27-11-7-8-21-27)23-24-20(25)16-12-17(13-16)22-19(28)15-26-9-5-3-2-4-6-10-26/h7-8,11,16-17H,2-6,9-10,12-15H2,1H3,(H,22,28)
InChIKeyKENVSMKDWJLQPD-UHFFFAOYSA-N
XLogP1.69
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91761692) is 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is Cn1c(Cn2cccn2)nnc1C1CC(NC(=O)CN2CCCCCCC2)C1.
What is the InChIKey of 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is KENVSMKDWJLQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-25-18(14-27-11-7-8-21-27)23-24-20(25)16-12-17(13-16)22-19(28)15-26-9-5-3-2-4-6-10-26/h7-8,11,16-17H,2-6,9-10,12-15H2,1H3,(H,22,28).
What are the key properties of 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 385.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91761692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).