cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H21N5O — CID 134072035

IUPACcyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCn2nnc(Cn3cccc3)c2C1
InChIInChI=1S/C17H21N5O/c23-17(14-6-1-2-7-14)21-10-5-11-22-16(13-21)15(18-19-22)12-20-8-3-4-9-20/h1-4,8-9,14H,5-7,10-13H2
InChIKeyTXQPOWLARVRILD-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds3

About cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 134072035) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID134072035
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Namecyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCn2nnc(Cn3cccc3)c2C1
InChIInChI=1S/C17H21N5O/c23-17(14-6-1-2-7-14)21-10-5-11-22-16(13-21)15(18-19-22)12-20-8-3-4-9-20/h1-4,8-9,14H,5-7,10-13H2
InChIKeyTXQPOWLARVRILD-UHFFFAOYSA-N
XLogP1.83
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
[(3R)-oxolan-3-yl]-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97405218
(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131687578
N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155856334
(4-chlorophenyl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857316
(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131687112
cyclopent-3-en-1-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 64766485
1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682921
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685313
5-(furan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855203
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 97413550
(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131685212

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 134072035) is cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(C1CC=CC1)N1CCCn2nnc(Cn3cccc3)c2C1.
What is the InChIKey of cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is TXQPOWLARVRILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17(14-6-1-2-7-14)21-10-5-11-22-16(13-21)15(18-19-22)12-20-8-3-4-9-20/h1-4,8-9,14H,5-7,10-13H2.
What are the key properties of cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 311.39 g/mol, XLogP of 1.83, 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-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 134072035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).