3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

C18H21N5O3 — CID 91788369

IUPAC3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H21N5O3/c1-26-6-5-23-16(11-24)21-22-17(23)14-8-15(9-14)20-18(25)13-4-2-3-12(7-13)10-19/h2-4,7,14-15,24H,5-6,8-9,11H2,1H3,(H,20,25)
InChIKeyQMAMRSWOQYJBDA-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.96
Rot. Bonds7

About 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (PubChem CID 91788369) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
PubChem CID91788369
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H21N5O3/c1-26-6-5-23-16(11-24)21-22-17(23)14-8-15(9-14)20-18(25)13-4-2-3-12(7-13)10-19/h2-4,7,14-15,24H,5-6,8-9,11H2,1H3,(H,20,25)
InChIKeyQMAMRSWOQYJBDA-UHFFFAOYSA-N
XLogP0.96
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The IUPAC name of 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (CID 91788369) is 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The InChIKey is QMAMRSWOQYJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-26-6-5-23-16(11-24)21-22-17(23)14-8-15(9-14)20-18(25)13-4-2-3-12(7-13)10-19/h2-4,7,14-15,24H,5-6,8-9,11H2,1H3,(H,20,25).
What are the key properties of 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide has a molecular weight of 355.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is sourced from PubChem (CID 91788369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).