3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride

C21H23Cl4N5 — CID 23019946

IUPAC3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride
SMILESCN1CCCCC(c2ccc(Cl)cc2Cn2nnnc2-c2cccc(Cl)c2Cl)C1.Cl
InChIInChI=1S/C21H22Cl3N5.ClH/c1-28-10-3-2-5-14(12-28)17-9-8-16(22)11-15(17)13-29-21(25-26-27-29)18-6-4-7-19(23)20(18)24;/h4,6-9,11,14H,2-3,5,10,12-13H2,1H3;1H
InChIKeyXGFJDPGIACQDKA-UHFFFAOYSA-N
MW487.26 g/mol
LogP5.97
Rot. Bonds4

About 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride

3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride (PubChem CID 23019946) has the molecular formula C21H23Cl4N5 and a molecular weight of 487.26 g/mol. Its IUPAC name is 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride.

Molecular Properties

Compound Name3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride
PubChem CID23019946
Molecular FormulaC21H23Cl4N5
Molecular Weight487.26 g/mol
Exact Mass485.07
IUPAC Name3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride
SMILESCN1CCCCC(c2ccc(Cl)cc2Cn2nnnc2-c2cccc(Cl)c2Cl)C1.Cl
InChIInChI=1S/C21H22Cl3N5.ClH/c1-28-10-3-2-5-14(12-28)17-9-8-16(22)11-15(17)13-29-21(25-26-27-29)18-6-4-7-19(23)20(18)24;/h4,6-9,11,14H,2-3,5,10,12-13H2,1H3;1H
InChIKeyXGFJDPGIACQDKA-UHFFFAOYSA-N
XLogP5.97
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.26
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride?
The IUPAC name of 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride (CID 23019946) is 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride.
What is the SMILES notation for 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride?
The canonical SMILES for 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride is CN1CCCCC(c2ccc(Cl)cc2Cn2nnnc2-c2cccc(Cl)c2Cl)C1.Cl.
What is the InChIKey of 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride?
The InChIKey is XGFJDPGIACQDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N5.ClH/c1-28-10-3-2-5-14(12-28)17-9-8-16(22)11-15(17)13-29-21(25-26-27-29)18-6-4-7-19(23)20(18)24;/h4,6-9,11,14H,2-3,5,10,12-13H2,1H3;1H.
What are the key properties of 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride?
3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride has a molecular weight of 487.26 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenyl]-1-methylazepane;hydrochloride is sourced from PubChem (CID 23019946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).