N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide

C17H29N5O — CID 56753991

IUPACN-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
SMILESCCn1ncnc1CN1CCC(CNC(=O)C2CCCCC2)C1
InChIInChI=1S/C17H29N5O/c1-2-22-16(19-13-20-22)12-21-9-8-14(11-21)10-18-17(23)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3,(H,18,23)
InChIKeyMUDAKOFUXPSLDJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.82
Rot. Bonds6

About N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide

N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide (PubChem CID 56753991) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
PubChem CID56753991
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
SMILESCCn1ncnc1CN1CCC(CNC(=O)C2CCCCC2)C1
InChIInChI=1S/C17H29N5O/c1-2-22-16(19-13-20-22)12-21-9-8-14(11-21)10-18-17(23)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3,(H,18,23)
InChIKeyMUDAKOFUXPSLDJ-UHFFFAOYSA-N
XLogP1.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide (CID 56753991) is N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide is CCn1ncnc1CN1CCC(CNC(=O)C2CCCCC2)C1.
What is the InChIKey of N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The InChIKey is MUDAKOFUXPSLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-2-22-16(19-13-20-22)12-21-9-8-14(11-21)10-18-17(23)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3,(H,18,23).
What are the key properties of N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 56753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).