2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

C18H21ClN8O — CID 112812249

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H21ClN8O/c19-14-7-5-13(6-8-14)18-23-25-27(24-18)12-17(28)20-10-9-16-22-21-15-4-2-1-3-11-26(15)16/h5-8H,1-4,9-12H2,(H,20,28)
InChIKeyZRKXQMBCQPIOCX-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.67
Rot. Bonds6

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (PubChem CID 112812249) has the molecular formula C18H21ClN8O and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
PubChem CID112812249
Molecular FormulaC18H21ClN8O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H21ClN8O/c19-14-7-5-13(6-8-14)18-23-25-27(24-18)12-17(28)20-10-9-16-22-21-15-4-2-1-3-11-26(15)16/h5-8H,1-4,9-12H2,(H,20,28)
InChIKeyZRKXQMBCQPIOCX-UHFFFAOYSA-N
XLogP1.67
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 2529123
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
N-[2-(3-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 17478597
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
CID 55535870
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
5-(3,5-dichlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
CID 51119517
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2529149
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (CID 112812249) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The InChIKey is ZRKXQMBCQPIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8O/c19-14-7-5-13(6-8-14)18-23-25-27(24-18)12-17(28)20-10-9-16-22-21-15-4-2-1-3-11-26(15)16/h5-8H,1-4,9-12H2,(H,20,28).
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide has a molecular weight of 400.87 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is sourced from PubChem (CID 112812249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).