N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide

C16H15ClN6O2 — CID 86567661

IUPACN-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)n1nnn(-c2ccc(Cl)nc2)c1=O
InChIInChI=1S/C16H15ClN6O2/c1-2-21(11-12-6-4-3-5-7-12)15(24)23-16(25)22(19-20-23)13-8-9-14(17)18-10-13/h3-10H,2,11H2,1H3
InChIKeyPORJLWIRWKZZDL-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.97
Rot. Bonds4

About N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide

N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide (PubChem CID 86567661) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide
PubChem CID86567661
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC NameN-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)n1nnn(-c2ccc(Cl)nc2)c1=O
InChIInChI=1S/C16H15ClN6O2/c1-2-21(11-12-6-4-3-5-7-12)15(24)23-16(25)22(19-20-23)13-8-9-14(17)18-10-13/h3-10H,2,11H2,1H3
InChIKeyPORJLWIRWKZZDL-UHFFFAOYSA-N
XLogP1.97
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-ethylcarbamoyl chloride
CID 10679448
N-benzyl-6-chloro-N-ethylpyridazine-3-carboxamide
CID 60859356
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CID 58502246
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 8859379
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-6-chloro-N-ethylimidazo[1,2-b]pyridazine-2-carboxamide
CID 87051180
4-(2-chlorophenyl)-5-oxo-N-phenyl-N-propyltetrazole-1-carboxamide
CID 123556058
N-benzyl-N,4-diethylpiperazine-1-carboxamide
CID 108988476
N,N-diethyl-5-oxo-1-phenyl-1,2,4-triazole-4-carboxamide
CID 132596066
1-[[benzyl(ethyl)amino]methyl]-4-phenyltetrazol-5-one
CID 9193926
benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
CID 58502174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide (CID 86567661) is N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide is CCN(Cc1ccccc1)C(=O)n1nnn(-c2ccc(Cl)nc2)c1=O.
What is the InChIKey of N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The InChIKey is PORJLWIRWKZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c1-2-21(11-12-6-4-3-5-7-12)15(24)23-16(25)22(19-20-23)13-8-9-14(17)18-10-13/h3-10H,2,11H2,1H3.
What are the key properties of N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide has a molecular weight of 358.79 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(6-chloro-3-pyridinyl)-N-ethyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 86567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).