9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

C16H17ClFN7 — CID 72844289

IUPAC9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
SMILESCc1nc(C2CCCCn3nnnc32)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H17ClFN7/c1-10-19-15(11-5-2-3-8-24-16(11)20-22-23-24)25(21-10)9-12-13(17)6-4-7-14(12)18/h4,6-7,11H,2-3,5,8-9H2,1H3
InChIKeySEZPZCNJASBZHC-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.73
Rot. Bonds3

About 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine (PubChem CID 72844289) has the molecular formula C16H17ClFN7 and a molecular weight of 361.81 g/mol. Its IUPAC name is 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine.

Molecular Properties

Compound Name9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
PubChem CID72844289
Molecular FormulaC16H17ClFN7
Molecular Weight361.81 g/mol
Exact Mass361.12
IUPAC Name9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
SMILESCc1nc(C2CCCCn3nnnc32)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H17ClFN7/c1-10-19-15(11-5-2-3-8-24-16(11)20-22-23-24)25(21-10)9-12-13(17)6-4-7-14(12)18/h4,6-7,11H,2-3,5,8-9H2,1H3
InChIKeySEZPZCNJASBZHC-UHFFFAOYSA-N
XLogP2.73
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine with MolForge

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Related Compounds

5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
CID 72862532
(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 97147129
(8R)-8-(2,3-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143770147
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
CID 95123650
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
N-[(2-chloro-6-fluorophenyl)methyl]-1-methyltetrazol-5-amine
CID 1251687
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 97444935
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The IUPAC name of 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine (CID 72844289) is 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine.
What is the SMILES notation for 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The canonical SMILES for 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine is Cc1nc(C2CCCCn3nnnc32)n(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The InChIKey is SEZPZCNJASBZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN7/c1-10-19-15(11-5-2-3-8-24-16(11)20-22-23-24)25(21-10)9-12-13(17)6-4-7-14(12)18/h4,6-7,11H,2-3,5,8-9H2,1H3.
What are the key properties of 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine has a molecular weight of 361.81 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine is sourced from PubChem (CID 72844289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).