2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile

C11H13ClN6O2 — CID 176946824

IUPAC2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile
SMILESN#CCC1CN(CC=O)CCN1C(=O)n1cnnc1Cl
InChIInChI=1S/C11H13ClN6O2/c12-10-15-14-8-18(10)11(20)17-4-3-16(5-6-19)7-9(17)1-2-13/h6,8-9H,1,3-5,7H2
InChIKeyDSKQGWCZQATXDB-UHFFFAOYSA-N
MW296.72 g/mol
LogP-0.00
Rot. Bonds3

About 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile

2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile (PubChem CID 176946824) has the molecular formula C11H13ClN6O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile
PubChem CID176946824
Molecular FormulaC11H13ClN6O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Name2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile
SMILESN#CCC1CN(CC=O)CCN1C(=O)n1cnnc1Cl
InChIInChI=1S/C11H13ClN6O2/c12-10-15-14-8-18(10)11(20)17-4-3-16(5-6-19)7-9(17)1-2-13/h6,8-9H,1,3-5,7H2
InChIKeyDSKQGWCZQATXDB-UHFFFAOYSA-N
XLogP-0.00
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946823
2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 167292044
4-[3-[(2R)-2-(hydroxymethyl)-4-(2-oxoethyl)piperazin-1-yl]propyl]benzaldehyde
CID 170976337
2-[1-(2-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478381
2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
CID 20775518
2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 170093673
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
CID 155793920
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
CID 167122793

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile (CID 176946824) is 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile is N#CCC1CN(CC=O)CCN1C(=O)n1cnnc1Cl.
What is the InChIKey of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile?
The InChIKey is DSKQGWCZQATXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2/c12-10-15-14-8-18(10)11(20)17-4-3-16(5-6-19)7-9(17)1-2-13/h6,8-9H,1,3-5,7H2.
What are the key properties of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile?
2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile has a molecular weight of 296.72 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176946824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).