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

C19H29N7O — CID 70769927

IUPAC1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C(=O)Cn2ccnc2)CC1
InChIInChI=1S/C19H29N7O/c1-2-26-17(13-23-8-3-4-9-23)21-22-19(26)16-5-10-25(11-6-16)18(27)14-24-12-7-20-15-24/h7,12,15-16H,2-6,8-11,13-14H2,1H3
InChIKeyQHWCCAZEWNELPL-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.50
Rot. Bonds6

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

1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone (PubChem CID 70769927) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
PubChem CID70769927
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C(=O)Cn2ccnc2)CC1
InChIInChI=1S/C19H29N7O/c1-2-26-17(13-23-8-3-4-9-23)21-22-19(26)16-5-10-25(11-6-16)18(27)14-24-12-7-20-15-24/h7,12,15-16H,2-6,8-11,13-14H2,1H3
InChIKeyQHWCCAZEWNELPL-UHFFFAOYSA-N
XLogP1.50
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone (CID 70769927) is 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone is CCn1c(CN2CCCC2)nnc1C1CCN(C(=O)Cn2ccnc2)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The InChIKey is QHWCCAZEWNELPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-2-26-17(13-23-8-3-4-9-23)21-22-19(26)16-5-10-25(11-6-16)18(27)14-24-12-7-20-15-24/h7,12,15-16H,2-6,8-11,13-14H2,1H3.
What are the key properties of 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone has a molecular weight of 371.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 70769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).