N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide

C13H20N6O — CID 70845129

IUPACN-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCN1CCNCC1)C1=Cc2n[nH]nc2CC1
InChIInChI=1S/C13H20N6O/c20-13(15-5-8-19-6-3-14-4-7-19)10-1-2-11-12(9-10)17-18-16-11/h9,14H,1-8H2,(H,15,20)(H,16,17,18)
InChIKeyMVKDKTMUGHIMCN-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.84
Rot. Bonds4

About N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide

N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide (PubChem CID 70845129) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide
PubChem CID70845129
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC NameN-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCN1CCNCC1)C1=Cc2n[nH]nc2CC1
InChIInChI=1S/C13H20N6O/c20-13(15-5-8-19-6-3-14-4-7-19)10-1-2-11-12(9-10)17-18-16-11/h9,14H,1-8H2,(H,15,20)(H,16,17,18)
InChIKeyMVKDKTMUGHIMCN-UHFFFAOYSA-N
XLogP-0.84
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-piperazin-1-ylethyl)thiadiazole-4-carboxamide
CID 65216444
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
6-methyl-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 43600318
6-amino-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 58772630
2,6-dichloro-N-(2-piperazin-1-ylethyl)benzamide
CID 43422024
N-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119446239
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide
CID 66127121
6-(2-piperazin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 61408387
2,4-dioxo-N-(2-piperazin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 43600278
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide;hydrochloride
CID 119447776
N-(3-piperazin-1-ylpropyl)thiadiazole-4-carboxamide
CID 65216494
4-methyl-N-(2-piperazin-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 66336168

Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide (CID 70845129) is N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide is O=C(NCCN1CCNCC1)C1=Cc2n[nH]nc2CC1.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide?
The InChIKey is MVKDKTMUGHIMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c20-13(15-5-8-19-6-3-14-4-7-19)10-1-2-11-12(9-10)17-18-16-11/h9,14H,1-8H2,(H,15,20)(H,16,17,18).
What are the key properties of N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide?
N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide has a molecular weight of 276.34 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-6,7-dihydro-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 70845129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).