cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C21H35N5O — CID 72878295

IUPACcyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H35N5O/c1-2-26-19(16-24-12-6-7-13-24)22-23-20(26)17-10-14-25(15-11-17)21(27)18-8-4-3-5-9-18/h17-18H,2-16H2,1H3
InChIKeyITVWXRUHBVVTIN-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.18
Rot. Bonds5

About cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72878295) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72878295
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Namecyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H35N5O/c1-2-26-19(16-24-12-6-7-13-24)22-23-20(26)17-10-14-25(15-11-17)21(27)18-8-4-3-5-9-18/h17-18H,2-16H2,1H3
InChIKeyITVWXRUHBVVTIN-UHFFFAOYSA-N
XLogP3.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72878295) is cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CCn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is ITVWXRUHBVVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-2-26-19(16-24-12-6-7-13-24)22-23-20(26)17-10-14-25(15-11-17)21(27)18-8-4-3-5-9-18/h17-18H,2-16H2,1H3.
What are the key properties of cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 373.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72878295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).