cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C14H20N4O2 — CID 97405389

IUPACcyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCOCc1nnc2n1CCN(C(=O)C1CC=CC1)CC2
InChIInChI=1S/C14H20N4O2/c1-20-10-13-16-15-12-6-7-17(8-9-18(12)13)14(19)11-4-2-3-5-11/h2-3,11H,4-10H2,1H3
InChIKeyNFGRZNAAZWBEAP-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.78
Rot. Bonds3

About cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 97405389) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID97405389
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namecyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCOCc1nnc2n1CCN(C(=O)C1CC=CC1)CC2
InChIInChI=1S/C14H20N4O2/c1-20-10-13-16-15-12-6-7-17(8-9-18(12)13)14(19)11-4-2-3-5-11/h2-3,11H,4-10H2,1H3
InChIKeyNFGRZNAAZWBEAP-UHFFFAOYSA-N
XLogP0.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.78
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 cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 97405389) is cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is COCc1nnc2n1CCN(C(=O)C1CC=CC1)CC2.
What is the InChIKey of cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is NFGRZNAAZWBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-20-10-13-16-15-12-6-7-17(8-9-18(12)13)14(19)11-4-2-3-5-11/h2-3,11H,4-10H2,1H3.
What are the key properties of cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 276.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 97405389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).