(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

C18H29N5O — CID 70742908

IUPAC(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C18H29N5O/c1-3-4-7-17(24)23-12-8-15(9-13-23)18-20-19-16(21(18)2)14-22-10-5-6-11-22/h3-4,15H,5-14H2,1-2H3/b4-3+
InChIKeyCTABRFUEXBRVTQ-ONEGZZNKSA-N
MW331.46 g/mol
LogP2.08
Rot. Bonds5

About (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (PubChem CID 70742908) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
PubChem CID70742908
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C18H29N5O/c1-3-4-7-17(24)23-12-8-15(9-13-23)18-20-19-16(21(18)2)14-22-10-5-6-11-22/h3-4,15H,5-14H2,1-2H3/b4-3+
InChIKeyCTABRFUEXBRVTQ-ONEGZZNKSA-N
XLogP2.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (CID 70742908) is (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is C/C=C/CC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1.
What is the InChIKey of (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The InChIKey is CTABRFUEXBRVTQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H29N5O/c1-3-4-7-17(24)23-12-8-15(9-13-23)18-20-19-16(21(18)2)14-22-10-5-6-11-22/h3-4,15H,5-14H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
(E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 70742908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).