2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide

C21H29N5O — CID 72846394

IUPAC2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CN2CCC(c3ccccc3)C2)n(C2CCCCC2)n1
InChIInChI=1S/C21H29N5O/c22-19(27)13-20-23-21(26(24-20)18-9-5-2-6-10-18)15-25-12-11-17(14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,22,27)
InChIKeyALKRMCBAGUCAJP-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 72846394) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID72846394
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CN2CCC(c3ccccc3)C2)n(C2CCCCC2)n1
InChIInChI=1S/C21H29N5O/c22-19(27)13-20-23-21(26(24-20)18-9-5-2-6-10-18)15-25-12-11-17(14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,22,27)
InChIKeyALKRMCBAGUCAJP-UHFFFAOYSA-N
XLogP2.80
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 72846394) is 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CN2CCC(c3ccccc3)C2)n(C2CCCCC2)n1.
What is the InChIKey of 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is ALKRMCBAGUCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c22-19(27)13-20-23-21(26(24-20)18-9-5-2-6-10-18)15-25-12-11-17(14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,22,27).
What are the key properties of 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 367.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).